2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzonitrile

• ChemBase编号: 527538
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(C#N)cccc1)CC2)C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H20N4O/c1-13-20-17-8-10-22(9-7-16(17)18(23)21(13)2)12-15-6-4-3-5-14(15)11-19/h3-6H,7-10,12H2,1-2H3
• InChIKey: YZVSGVYCVFJIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzonitrile
• IUPAC传统名: 2-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)benzonitrile
• 别名: 2-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0950705
• LogD (pH = 7.4): 0.6255621
• Log P: 1.1410481
• 摩尔折射率: 91.1611 cm^3
• 极化性: 34.17517 Å^3
• 极化表面积: 59.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.65
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 2