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

• ChemBase编号: 723738
• 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)ccc(c3)CC)CC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C21H22N4O2/c1-3-14-4-5-19-16(11-14)17(10-13(2)24-19)21(27)25-8-6-15-18(7-9-25)22-12-23-20(15)26/h4-5,10-12H,3,6-9H2,1-2H3,(H,22,23,26)
• InChIKey: DOZYDODUJIHBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-ethyl-2-methylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(6-ethyl-2-methylquinoline-4-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(6-ethyl-2-methyl-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): 1.6111288
• LogD (pH = 7.4): 1.6120641
• Log P: 1.6161876
• 摩尔折射率: 104.5364 cm^3
• 极化性: 40.114594 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2