1-(2,6-dimethylpyridin-3-yl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 418924
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1c(nc(cc1)C)C
• Canonical SMILES: Cc1nc(C)ccc1NC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H16N6OS/c1-8-3-4-10(9(2)16-8)17-11(19)13-5-6-20-12-14-7-15-18-12/h3-4,7H,5-6H2,1-2H3,(H2,13,17,19)(H,14,15,18)
• InChIKey: VAGFNBUBEHWOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 0.32065037
• Log P: 0.4526865
• 摩尔折射率: 80.9064 cm^3
• 极化性: 29.451616 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.4181437
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1458143

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.58
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3