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

• ChemBase编号: 575930
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H16N6O2S/c1-10-2-3-11(24-10)4-5-17-14(22)12-6-18-13(20-15(12)23)7-21-9-16-8-19-21/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,22)(H,18,20,23)
• InChIKey: FOMSPHABQXDODA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4203994
• LogD (pH = 7.4): 2.4204366
• Log P: 2.420615
• 摩尔折射率: 102.6168 cm^3
• 极化性: 33.072838 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6