7-(2,6-dimethylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 559382
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CC2
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)N1CCc2c(CC1)nc[nH]c2=O)C
• InChI: InChI=1S/C20H20N4O2/c1-12-3-4-18-15(9-12)16(10-13(2)23-18)20(26)24-7-5-14-17(6-8-24)21-11-22-19(14)25/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25)
• InChIKey: RILZODKKQXTSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1664116
• LogD (pH = 7.4): 1.1674936
• Log P: 1.1716189
• 摩尔折射率: 99.9354 cm^3
• 极化性: 38.272835 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1