N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 494077
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(ncnn1CC)C(Nc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: CCn1ncnc1C(Nc1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C16H25N7/c1-4-23-16(18-10-19-23)11(2)20-15-9-14(21-12(3)22-15)13-5-7-17-8-6-13/h9-11,13,17H,4-8H2,1-3H3,(H,20,21,22)
• InChIKey: ARFCOUJCLPNSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.602247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.114304
• LogD (pH = 7.4): -1.160248
• Log P: 1.3378807
• 摩尔折射率: 104.1367 cm^3
• 极化性: 34.17498 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 0.75
• LOG S: -1.13
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5