N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 412458
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-13-3-5-15(6-4-13)18-21-10-17(19(26)23-18)20(27)25(16-7-8-16)12-14-9-22-24(2)11-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,21,23,26)
• InChIKey: QMVFTVYYRHBDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-2-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-2-(4-methylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6479077
• LogD (pH = 7.4): 3.647815
• Log P: 3.647992
• 摩尔折射率: 125.068 cm^3
• 极化性: 38.823326 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5