4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 555381
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C20H18N6O2/c1-11-6-7-14-16(9-11)25-17(24-14)12(2)23-19(27)13-10-22-18(26-20(13)28)15-5-3-4-8-21-15/h3-10,12H,1-2H3,(H,23,27)(H,24,25)(H,22,26,28)
• InChIKey: UNVQZUVSXTZGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.578213
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5590835
• LogD (pH = 7.4): 3.800021
• Log P: 3.804606
• 摩尔折射率: 114.2592 cm^3
• 极化性: 40.7249 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.99
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 4