N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 445175
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19N5O2/c1-10-4-6-13(7-5-10)16-19-9-15(18(25)21-16)17(24)20-8-14-11(2)22-23-12(14)3/h4-7,9H,8H2,1-3H3,(H,20,24)(H,22,23)(H,19,21,25)
• InChIKey: DSRSVUCTHJNABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790874
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2954555
• LogD (pH = 7.4): 3.2980795
• Log P: 3.298287
• 摩尔折射率: 107.4853 cm^3
• 极化性: 35.792576 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4