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

• ChemBase编号: 795300
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c([nH]nc1C)C1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C15H22N6/c1-3-14-16-7-4-13(18-14)10-21-8-5-12(6-9-21)15-17-11(2)19-20-15/h4,7,12H,3,5-6,8-10H2,1-2H3,(H,17,19,20)
• InChIKey: JMVWZKSBDNQMPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.644023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31363022
• LogD (pH = 7.4): 1.7318604
• Log P: 1.9021487
• 摩尔折射率: 83.7169 cm^3
• 极化性: 31.19377 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.43
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4