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

• ChemBase编号: 462472
• 分子式: C17H15FN8O2
• 平均质量: 382.3518032
• 单一同位素质量: 382.13019998
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1O)Cn1cncn1)C
• InChI: InChI=1S/C17H15FN8O2/c1-25(6-15-22-12-3-2-10(18)4-13(12)23-15)17(28)11-5-20-14(24-16(11)27)7-26-9-19-8-21-26/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H,20,24,27)
• InChIKey: PGGYJNIRYUMVAK-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-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.592373
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2866541
• LogD (pH = 7.4): 1.4346659
• Log P: 1.4372419
• 摩尔折射率: 109.1558 cm^3
• 极化性: 36.62384 Å^3
• 极化表面积: 125.71 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: 2
• Log P: -0.69
• LOG S: -2.71
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5