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

• ChemBase编号: 434006
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CCc3c(=O)[nH]cnc3CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCc3c(CC1)nc[nH]c3=O)c(c(n2)C)C
• InChI: InChI=1S/C21H22N4O2/c1-12-4-5-18-16(10-12)19(13(2)14(3)24-18)21(27)25-8-6-15-17(7-9-25)22-11-23-20(15)26/h4-5,10-11H,6-9H2,1-3H3,(H,22,23,26)
• InChIKey: HGEQQSWJUBXTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,6-trimethylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,3,6-trimethylquinoline-4-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(2,3,6-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: 9.374115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6729158
• LogD (pH = 7.4): 1.6808262
• Log P: 1.6850404
• 摩尔折射率: 104.9766 cm^3
• 极化性: 40.03701 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