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

• ChemBase编号: 408714
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H19N5O2/c1-12-4-6-13(7-5-12)16-20-10-14(17(24)21-16)18(25)23(3)11-15-19-8-9-22(15)2/h4-10H,11H2,1-3H3,(H,20,21,24)
• InChIKey: NYMFAWUYNGQCAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.544208
• LogD (pH = 7.4): 3.0971346
• Log P: 3.1155274
• 摩尔折射率: 106.1319 cm^3
• 极化性: 35.877254 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4