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

• ChemBase编号: 356733
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(c(C(=O)NCc2ccc(n3c(ncc3)C)cc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H18N6O2/c1-14-22-10-11-27(14)16-7-5-15(6-8-16)12-25-20(28)17-13-24-19(26-21(17)29)18-4-2-3-9-23-18/h2-11,13H,12H2,1H3,(H,25,28)(H,24,26,29)
• InChIKey: USZMYNHNRVFVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.621754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.199348
• LogD (pH = 7.4): 3.0872638
• Log P: 3.226673
• 摩尔折射率: 128.8757 cm^3
• 极化性: 41.65356 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.0
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5