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

• ChemBase编号: 542236
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C19H15FN6O2/c1-26(10-16-23-14-5-4-12(20)7-15(14)24-16)19(28)13-9-22-17(25-18(13)27)11-3-2-6-21-8-11/h2-9H,10H2,1H3,(H,23,24)(H,22,25,27)
• InChIKey: VJKBVGILTQRUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6173987
• LogD (pH = 7.4): 2.7730575
• Log P: 2.7757478
• 摩尔折射率: 110.2092 cm^3
• 极化性: 38.628117 Å^3
• 极化表面积: 107.89 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: 2
• Log P: 1.05
• LOG S: -2.85
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4