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

• ChemBase编号: 724161
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1c(c(C(=O)NCc2c(n3cncc3)cccc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C20H16N6O2/c27-19(16-12-23-18(25-20(16)28)15-5-3-7-21-10-15)24-11-14-4-1-2-6-17(14)26-9-8-22-13-26/h1-10,12-13H,11H2,(H,24,27)(H,23,25,28)
• InChIKey: PMCFUNAZNFHDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[2-(imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-imidazol-1-yl)benzyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.747777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0243993
• LogD (pH = 7.4): 2.5652633
• Log P: 2.6016936
• 摩尔折射率: 124.807 cm^3
• 极化性: 39.884075 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: 2.07
• LOG S: -3.68
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5