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N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
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ChemBase ID:
341255
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Molecular Formular:
C21H26N4O3
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Molecular Mass:
382.45614
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Monoisotopic Mass:
382.20049071
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SMILES and InChIs
SMILES:
n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
Canonical SMILES:
COc1cc(cc(c1OC)OC)c1cnnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
InChI:
InChI=1S/C21H26N4O3/c1-26-18-10-16(11-19(27-2)20(18)28-3)17-12-23-25-21(24-17)22-7-6-15-9-13-4-5-14(15)8-13/h4-5,10-15H,6-9H2,1-3H3,(H,22,24,25)/t13-,14+,15-/m1/s1
InChIKey:
GPSFZZRTBJABDC-QLFBSQMISA-N
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Cite this record
CBID:341255 http://www.chembase.cn/molecule-341255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
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IUPAC Traditional name
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N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
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Synonyms
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N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.888248
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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2.566197
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LogD (pH = 7.4)
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2.5663102
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Log P
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2.5663116
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Molar Refractivity
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111.1128 cm3
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Polarizability
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42.1784 Å3
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Polar Surface Area
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78.39 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.89
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LOG S
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-4.97
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Polar Surface Area
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78.39 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent