7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 433976
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c3c(nc(c1)C)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H15ClN4O2/c1-10-6-14(13-7-11(19)2-3-15(13)22-10)18(25)23-5-4-12-16(8-23)20-9-21-17(12)24/h2-3,6-7,9H,4-5,8H2,1H3,(H,20,21,24)
• InChIKey: GTIYLUDXMUKOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2017568
• LogD (pH = 7.4): 1.1981317
• Log P: 1.2022825
• 摩尔折射率: 94.8336 cm^3
• 极化性: 36.544426 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: 1.0
• LOG S: -2.64
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1