2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidine

• ChemBase编号: 570900
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1(c(nnc1SC)CC1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6S/c1-19-12(17-18-14(19)21-2)10-11-4-8-20(9-5-11)13-15-6-3-7-16-13/h3,6-7,11H,4-5,8-10H2,1-2H3
• InChIKey: YHJFYRGWHQECIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8725549
• LogD (pH = 7.4): 1.8751224
• Log P: 1.8751552
• 摩尔折射率: 88.2088 cm^3
• 极化性: 32.134594 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.23
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4