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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

ChemBase ID: 341255
Molecular Formular: C21H26N4O3
Molecular Mass: 382.45614
Monoisotopic Mass: 382.20049071
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

Cite this record

CBID:341255 http://www.chembase.cn/molecule-341255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13994125 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.888248  H Acceptors
H Donor LogD (pH = 5.5) 2.566197 
LogD (pH = 7.4) 2.5663102  Log P 2.5663116 
Molar Refractivity 111.1128 cm3 Polarizability 42.1784 Å3
Polar Surface Area 78.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -4.97 
Polar Surface Area 78.39 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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