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

• ChemBase编号: 448990
• 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)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C21H23N5O2/c1-12-6-5-7-15-18(12)22-10-16(19(15)27)21(28)26-9-8-14-17(11-26)23-13(2)24-20(14)25(3)4/h5-7,10H,8-9,11H2,1-4H3,(H,22,27)
• InChIKey: WPCBFVQQCDAFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9980702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9157739
• LogD (pH = 7.4): 3.0144103
• Log P: 3.111612
• 摩尔折射率: 111.1806 cm^3
• 极化性: 40.071583 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: 2.65
• LOG S: -4.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2