2,3-dimethyl-7-{2-[(propan-2-yl)amino]benzoyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 627537
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1c(NC(C)C)cccc1)CC2)C)C
• Canonical SMILES: CC(Nc1ccccc1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)21-17-8-6-5-7-15(17)20(26)24-11-9-16-18(10-12-24)22-14(3)23(4)19(16)25/h5-8,13,21H,9-12H2,1-4H3
• InChIKey: NUGMDUUXWRMVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{2-[(propan-2-yl)amino]benzoyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(isopropylamino)benzoyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[2-(isopropylamino)benzoyl]-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: 18.93252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5358332
• LogD (pH = 7.4): 1.5376849
• Log P: 1.5377086
• 摩尔折射率: 105.1298 cm^3
• 极化性: 38.480778 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3