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

• ChemBase编号: 592398
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H18FN5O2/c1-24(2)18-11-6-7-25(9-15(11)22-10-23-18)19(27)13-8-21-16-12(17(13)26)4-3-5-14(16)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,26)
• InChIKey: IRIGXKPKEOBDDH-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]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 3-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.043592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.912579
• LogD (pH = 7.4): 1.4761955
• Log P: 1.945109
• 摩尔折射率: 101.7314 cm^3
• 极化性: 36.260212 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: 2.07
• LOG S: -3.65
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2