2-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 545128
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C11H14N6OS/c1-2-9-13-5-8(6-14-9)10(18)12-3-4-19-11-15-7-16-17-11/h5-7H,2-4H2,1H3,(H,12,18)(H,15,16,17)
• InChIKey: ANFJVMAQJJHNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.407511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6723184
• LogD (pH = 7.4): 0.39208263
• Log P: 0.67753386
• 摩尔折射率: 75.3346 cm^3
• 极化性: 27.323505 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.59
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6