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

• ChemBase编号: 442157
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cnc(nc1O)Cn1cncn1)C
• InChI: InChI=1S/C18H18N8O2/c1-10-3-4-13-14(5-10)24-16(23-13)11(2)22-17(27)12-6-20-15(25-18(12)28)7-26-9-19-8-21-26/h3-6,8-9,11H,7H2,1-2H3,(H,22,27)(H,23,24)(H,20,25,28)
• InChIKey: PIRIQKOTHUTEQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721121
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8332955
• LogD (pH = 7.4): 2.0744975
• Log P: 2.0789871
• 摩尔折射率: 113.5778 cm^3
• 极化性: 38.649204 Å^3
• 极化表面积: 134.5 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: 0.68
• LOG S: -2.54
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 5