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

• ChemBase编号: 644133
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(ncnn1CC)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C15H22N6/c1-3-21-14(17-11-19-21)9-20-6-4-13(5-7-20)15-12(2)8-16-10-18-15/h8,10-11,13H,3-7,9H2,1-2H3
• InChIKey: DNFLWDIJYQLPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10005735
• LogD (pH = 7.4): 1.0060177
• Log P: 1.0769408
• 摩尔折射率: 94.847 cm^3
• 极化性: 31.195297 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.73
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4