N-methyl-4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine

• ChemBase编号: 712769
• 分子式: C16H18N6S
• 平均质量: 326.41932
• 单一同位素质量: 326.13136561
• SMILES: n1(c(nc(n1)CCSC)c1cc(ncc1)NC)c1ncccc1
• Canonical SMILES: CSCCc1nc(n(n1)c1ccccn1)c1ccnc(c1)NC
• InChI: InChI=1S/C16H18N6S/c1-17-14-11-12(6-9-18-14)16-20-13(7-10-23-2)21-22(16)15-5-3-4-8-19-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,17,18)
• InChIKey: JYYVLZLHSNNOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}pyridin-2-amine
• 别名: N-methyl-4-{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0111616
• LogD (pH = 7.4): 3.1988275
• Log P: 3.2018676
• 摩尔折射率: 106.908 cm^3
• 极化性: 35.813866 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6