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N-[2-(1H-indol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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ChemBase ID:
865795
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Molecular Formular:
C18H21N5
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Molecular Mass:
307.39284
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Monoisotopic Mass:
307.1796957
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SMILES and InChIs
SMILES:
c12c(ncnc1CCNCC2)NCCn1ccc2c1cccc2
Canonical SMILES:
N1CCc2c(CC1)ncnc2NCCn1ccc2c1cccc2
InChI:
InChI=1S/C18H21N5/c1-2-4-17-14(3-1)7-11-23(17)12-10-20-18-15-5-8-19-9-6-16(15)21-13-22-18/h1-4,7,11,13,19H,5-6,8-10,12H2,(H,20,21,22)
InChIKey:
CYNIEVFLMYXCMA-UHFFFAOYSA-N
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Cite this record
CBID:865795 http://www.chembase.cn/molecule-865795.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(1H-indol-1-yl)ethyl]-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-(indol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
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Synonyms
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N-[2-(1H-indol-1-yl)ethyl]-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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19.641634
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.026395
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LogD (pH = 7.4)
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0.0743808
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Log P
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2.157852
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Molar Refractivity
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94.0366 cm3
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Polarizability
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36.112583 Å3
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Polar Surface Area
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54.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.35
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LOG S
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-2.44
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Polar Surface Area
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54.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent