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

• ChemBase编号: 535767
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(ncc(c(n1)CC)C)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C14H20N6/c1-3-12-10(2)8-15-14(18-12)20-6-4-11(5-7-20)13-16-9-17-19-13/h8-9,11H,3-7H2,1-2H3,(H,16,17,19)
• InChIKey: ZSTCJKFARAYDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.762101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4859122
• LogD (pH = 7.4): 1.4954382
• Log P: 1.4957379
• 摩尔折射率: 80.7644 cm^3
• 极化性: 28.987825 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3