N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 823858
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(n(nc1C)CCCNC(=O)c1c(nc(nc1)c1sccc1)O)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C16H18N6O2S/c1-10-19-11(2)22(21-10)7-4-6-17-15(23)12-9-18-14(20-16(12)24)13-5-3-8-25-13/h3,5,8-9H,4,6-7H2,1-2H3,(H,17,23)(H,18,20,24)
• InChIKey: IFRFSYNEVCQYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.677043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.339612
• LogD (pH = 7.4): 2.3403313
• Log P: 2.3405662
• 摩尔折射率: 117.3898 cm^3
• 极化性: 35.57318 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: 0.85
• LOG S: -2.54
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6