2,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 601959
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCSc1[nH]nnc1
• InChI: InChI=1S/C11H14N6OS/c1-7-5-9(15-8(2)14-7)11(18)12-3-4-19-10-6-13-17-16-10/h5-6H,3-4H2,1-2H3,(H,12,18)(H,13,16,17)
• InChIKey: UZJKNOWVIICIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12247943
• LogD (pH = 7.4): -0.09225814
• Log P: 0.12622471
• 摩尔折射率: 73.8901 cm^3
• 极化性: 27.2471 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.81
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5