7-[3-(1H-indol-3-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 840694
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-23-19-10-12-25(11-9-17(19)21(27)24(14)2)20(26)8-7-15-13-22-18-6-4-3-5-16(15)18/h3-6,13,22H,7-12H2,1-2H3
• InChIKey: ISRHTIJUCVCEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1H-indol-3-yl)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(1H-indol-3-yl)propanoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(1H-indol-3-yl)propanoyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1650268
• LogD (pH = 7.4): 1.1650434
• Log P: 1.1650436
• 摩尔折射率: 105.5075 cm^3
• 极化性: 40.91573 Å^3
• 极化表面积: 68.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 70.99 Å^2