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7-(4-methoxypyrimidin-2-yl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
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ChemBase ID:
370712
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Molecular Formular:
C15H19N5O2
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Molecular Mass:
301.34366
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Monoisotopic Mass:
301.15387487
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SMILES and InChIs
SMILES:
c12c(=O)n(c(nc1CCN(c1nc(ccn1)OC)CC2)C)C
Canonical SMILES:
COc1ccnc(n1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
InChI:
InChI=1S/C15H19N5O2/c1-10-17-12-6-9-20(8-5-11(12)14(21)19(10)2)15-16-7-4-13(18-15)22-3/h4,7H,5-6,8-9H2,1-3H3
InChIKey:
OVZPMBCNYKZMOE-UHFFFAOYSA-N
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Cite this record
CBID:370712 http://www.chembase.cn/molecule-370712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(4-methoxypyrimidin-2-yl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
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IUPAC Traditional name
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7-(4-methoxypyrimidin-2-yl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
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Synonyms
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7-(4-methoxypyrimidin-2-yl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
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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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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0.59429485
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LogD (pH = 7.4)
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0.6430005
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Log P
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0.64366084
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Molar Refractivity
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84.7124 cm3
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Polarizability
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30.886885 Å3
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Polar Surface Area
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70.92 Å2
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Rotatable Bonds
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2
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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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0
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Log P
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1.09
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LOG S
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-2.33
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Polar Surface Area
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73.14 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent