2-cyclopropyl-4-hydroxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 546680
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(nc(nc1)C1CC1)O
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C20H20N4O3/c1-24(20(26)15-10-22-18(12-5-6-12)23-19(15)25)11-13-7-8-16(27-2)17-14(13)4-3-9-21-17/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,22,23,25)
• InChIKey: OGLPEAWBPSOFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1992261
• LogD (pH = 7.4): 3.1995215
• Log P: 3.1996634
• 摩尔折射率: 100.9092 cm^3
• 极化性: 39.11129 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5