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

• ChemBase编号: 765067
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C(n1cccc1)Cc1[nH]cnc1)CC2)C)C
• Canonical SMILES: O=C(C(n1cccc1)Cc1cnc[nH]1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-14-23-17-6-10-26(9-5-16(17)19(27)24(14)2)20(28)18(25-7-3-4-8-25)11-15-12-21-13-22-15/h3-4,7-8,12-13,18H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: ATHAEZJOHHZLLU-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.914117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9634015
• LogD (pH = 7.4): -0.49879053
• Log P: -0.43657166
• 摩尔折射率: 106.3081 cm^3
• 极化性: 39.84964 Å^3
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.56
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4