2-cyclopropyl-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 667580
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2c(nc(nc2)C2CC2)O)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C21H23N5O2/c1-13-9-14(2)26(24-13)17-6-4-5-15(10-17)12-25(3)21(28)18-11-22-19(16-7-8-16)23-20(18)27/h4-6,9-11,16H,7-8,12H2,1-3H3,(H,22,23,27)
• InChIKey: WXWXFKFWARPKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5917695
• LogD (pH = 7.4): 3.5929341
• Log P: 3.5930872
• 摩尔折射率: 108.6276 cm^3
• 极化性: 40.578606 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: 1.62
• LOG S: -3.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5