2,6-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 823272
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2nc(nc(c2)C)C)cccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-12-10-16(22-13(2)21-12)18(24)20-11-15-6-4-5-7-17(15)23-9-8-19-14(23)3/h4-10H,11H2,1-3H3,(H,20,24)
• InChIKey: MBNBSUQXWSQBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.076378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7942735
• LogD (pH = 7.4): 1.6841753
• Log P: 1.8209038
• 摩尔折射率: 102.543 cm^3
• 极化性: 35.188614 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4