4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 757821
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-12-5-6-17-15(9-12)16(10-19(27)24-17)21(28)26-8-7-14-18(11-26)22-13(2)23-20(14)25(3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,27)
• InChIKey: ZUUAUOVABIHHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6136427
• LogD (pH = 7.4): 2.8052049
• Log P: 2.808289
• 摩尔折射率: 111.366 cm^3
• 极化性: 40.144745 Å^3
• 极化表面积: 78.43 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: 1.37
• LOG S: -3.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2