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

• ChemBase编号: 384075
• 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(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-12-21-17-11-25(9-8-14(17)18(22-12)24(2)3)20(27)15-10-13-6-4-5-7-16(13)23-19(15)26/h4-7,10H,8-9,11H2,1-3H3,(H,23,26)
• InChIKey: FCOPBZWQHKUVCI-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]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.771667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1158574
• LogD (pH = 7.4): 2.3073323
• Log P: 2.3104167
• 摩尔折射率: 106.3999 cm^3
• 极化性: 38.388103 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: 0.95
• LOG S: -2.66
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2