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

• ChemBase编号: 653758
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1c3c(nc(c1)C)c(cc(c3)C)C)CC2
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(CC2)nc[nH]c3=O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H22N4O2/c1-12-8-13(2)19-16(9-12)17(10-14(3)24-19)21(27)25-6-4-15-18(5-7-25)22-11-23-20(15)26/h8-11H,4-7H2,1-3H3,(H,22,23,26)
• InChIKey: IRRRTIXGMJHKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6,8-trimethylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,6,8-trimethylquinoline-4-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,6,8-trimethyl-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): 1.6798848
• LogD (pH = 7.4): 1.6809157
• Log P: 1.6850404
• 摩尔折射率: 104.9766 cm^3
• 极化性: 40.03775 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: 1.48
• LOG S: -3.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1