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

• ChemBase编号: 688444
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H19N5O2/c1-11-4-6-13(7-5-11)16-20-9-14(17(24)22-16)18(25)23(3)10-15-19-8-12(2)21-15/h4-9H,10H2,1-3H3,(H,19,21)(H,20,22,24)
• InChIKey: PKCVTUBZRRVDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4397871
• LogD (pH = 7.4): 3.0609252
• Log P: 3.0806684
• 摩尔折射率: 105.8267 cm^3
• 极化性: 35.8821 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.01
• LOG S: -2.52
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4