7-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinolin-8-ol

• ChemBase编号: 428421
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(c2ncccc2cc1)O
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C20H21N5O2/c1-12-22-16-11-25(10-8-14(16)19(23-12)24(2)3)20(27)15-7-6-13-5-4-9-21-17(13)18(15)26/h4-7,9,26H,8,10-11H2,1-3H3
• InChIKey: XWXFVWMNAZQDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinolin-8-ol
• IUPAC传统名: 7-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinolin-8-ol
• 别名: 7-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 7.7639008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8722703
• LogD (pH = 7.4): 2.9141037
• Log P: 3.0739524
• 摩尔折射率: 104.2628 cm^3
• 极化性: 39.56257 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.43
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2