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

• ChemBase编号: 723795
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H21N5O3/c1-24(2)19-13-6-7-25(10-17(13)22-11-23-19)20(27)15-9-21-16-5-4-12(28-3)8-14(16)18(15)26/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,26)
• InChIKey: KDVZBTVEADLPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.750476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6215681
• LogD (pH = 7.4): 1.4937414
• Log P: 1.6447358
• 摩尔折射率: 107.9782 cm^3
• 极化性: 39.080856 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3