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N-(2-ethoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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ChemBase ID:
320176
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Molecular Formular:
C17H23N5O
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Molecular Mass:
313.39742
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Monoisotopic Mass:
313.19026038
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SMILES and InChIs
SMILES:
n1c(nc2c(c1NCCOCC)CCNCC2)c1cnccc1
Canonical SMILES:
CCOCCNc1nc(nc2c1CCNCC2)c1cccnc1
InChI:
InChI=1S/C17H23N5O/c1-2-23-11-10-20-17-14-5-8-18-9-6-15(14)21-16(22-17)13-4-3-7-19-12-13/h3-4,7,12,18H,2,5-6,8-11H2,1H3,(H,20,21,22)
InChIKey:
GVHIYFHIFBXTHX-UHFFFAOYSA-N
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Cite this record
CBID:320176 http://www.chembase.cn/molecule-320176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-ethoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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IUPAC Traditional name
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N-(2-ethoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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Synonyms
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N-(2-ethoxyethyl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-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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19.540134
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.8133388
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LogD (pH = 7.4)
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-0.6232368
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Log P
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1.4838045
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Molar Refractivity
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103.0107 cm3
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Polarizability
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35.119293 Å3
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Polar Surface Area
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71.96 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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0.33
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LOG S
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-0.76
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Polar Surface Area
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71.96 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent