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

• ChemBase编号: 576492
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-14-23-17-10-12-26(11-9-16(17)22(29)25(14)2)20(28)13-27-19-6-4-3-5-18(19)24-21(27)15-7-8-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: ITZBUEGKHCESEH-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42702988
• LogD (pH = 7.4): 0.86428285
• Log P: 0.8747431
• 摩尔折射率: 110.2441 cm^3
• 极化性: 42.90136 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.83
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3