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

• ChemBase编号: 538167
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1(c(nnc1SCc1ncccn1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(nnc1CC1CCNCC1)SCc1ncccn1
• InChI: InChI=1S/C14H20N6S/c1-20-13(9-11-3-7-15-8-4-11)18-19-14(20)21-10-12-16-5-2-6-17-12/h2,5-6,11,15H,3-4,7-10H2,1H3
• InChIKey: MWMVZJBOSWSYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.701574
• LogD (pH = 7.4): -2.1599097
• Log P: 0.6538837
• 摩尔折射率: 86.7405 cm^3
• 极化性: 32.515446 Å^3
• 极化表面积: 68.52 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: 1
• Log P: -0.79
• LOG S: -1.05
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5