N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 653688
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)C1CCNCC1)C)CC
• Canonical SMILES: CCn1cnnc1CCNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H25N7/c1-3-23-11-19-22-16(23)6-9-18-15-10-14(20-12(2)21-15)13-4-7-17-8-5-13/h10-11,13,17H,3-9H2,1-2H3,(H,18,20,21)
• InChIKey: OWKREGFNBNHKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1198635
• LogD (pH = 7.4): -2.1433022
• Log P: 0.35557643
• 摩尔折射率: 94.3324 cm^3
• 极化性: 34.108902 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.09
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6