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

• ChemBase编号: 547446
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N8O2/c26-16(19-6-5-14-22-12-3-1-2-4-13(12)23-14)11-7-20-15(24-17(11)27)8-25-10-18-9-21-25/h1-4,7,9-10H,5-6,8H2,(H,19,26)(H,22,23)(H,20,24,27)
• InChIKey: ULIBPWBYQTWLGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7413025
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.017456
• LogD (pH = 7.4): 1.2413884
• Log P: 1.2454647
• 摩尔折射率: 108.7421 cm^3
• 极化性: 36.892628 Å^3
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.23
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 6