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

• ChemBase编号: 328245
• 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)c1ncccc1)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H15FN6O2/c1-26(10-16-23-13-6-5-11(20)8-15(13)24-16)19(28)12-9-22-17(25-18(12)27)14-4-2-3-7-21-14/h2-9H,10H2,1H3,(H,23,24)(H,22,25,27)
• InChIKey: YHQMOZUTYUZMST-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-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.48025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0124457
• LogD (pH = 7.4): 3.1601965
• Log P: 3.1628609
• 摩尔折射率: 109.8372 cm^3
• 极化性: 38.634724 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: 1.04
• LOG S: -2.85
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4