4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 756432
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: n1c(c(C(=O)NCc2nc3c([nH]2)cc(cc3)OC)cnc1c1ncccc1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c1-28-11-5-6-13-15(8-11)24-16(23-13)10-22-18(26)12-9-21-17(25-19(12)27)14-4-2-3-7-20-14/h2-9H,10H2,1H3,(H,22,26)(H,23,24)(H,21,25,27)
• InChIKey: HXBKLHYSITWVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.550609
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.367346
• LogD (pH = 7.4): 2.580267
• Log P: 2.5842192
• 摩尔折射率: 111.1873 cm^3
• 极化性: 39.641724 Å^3
• 极化表面积: 125.91 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: 7
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 125.91 Å^2
• 可自由旋转的化学键: 5