N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 611132
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: n1(c2c(CNC(=O)c3cnc(nc3)c3cnccc3)cccc2)cncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H16N6O/c27-20(17-12-23-19(24-13-17)16-5-3-7-21-10-16)25-11-15-4-1-2-6-18(15)26-9-8-22-14-26/h1-10,12-14H,11H2,(H,25,27)
• InChIKey: LAJABWBQGHTPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.059796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0271859
• LogD (pH = 7.4): 1.5689654
• Log P: 1.604769
• 摩尔折射率: 122.5126 cm^3
• 极化性: 39.27968 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: 1.73
• LOG S: -3.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5