7-chloro-3-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]quinolin-4-ol

• ChemBase编号: 677529
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H18ClN5O2/c1-24(2)18-13-5-6-25(9-16(13)22-10-23-18)19(27)14-8-21-15-7-11(20)3-4-12(15)17(14)26/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,26)
• InChIKey: DVLRUFPTGIPOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9829507
• LogD (pH = 7.4): 2.9898455
• Log P: 3.004197
• 摩尔折射率: 104.4432 cm^3
• 极化性: 39.67902 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.65
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2