N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 838804
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cnc(nc2)c2ccncc2)cccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H18N6O/c1-15-23-10-11-27(15)19-5-3-2-4-17(19)12-26-21(28)18-13-24-20(25-14-18)16-6-8-22-9-7-16/h2-11,13-14H,12H2,1H3,(H,26,28)
• InChIKey: IPYYTRUZQWNXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.104091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81416523
• LogD (pH = 7.4): 1.7058828
• Log P: 1.8426354
• 摩尔折射率: 126.9533 cm^3
• 极化性: 41.043266 Å^3
• 极化表面积: 85.59 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: 1.8
• LOG S: -3.44
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5