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

• ChemBase编号: 381018
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(nc(cc(n1)CC)NCCc1n(cnn1)C)N1CCCCC1
• Canonical SMILES: CCc1cc(NCCc2nncn2C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H25N7/c1-3-13-11-14(17-8-7-15-21-18-12-22(15)2)20-16(19-13)23-9-5-4-6-10-23/h11-12H,3-10H2,1-2H3,(H,17,19,20)
• InChIKey: RIWNJZUWNOIOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052643463
• LogD (pH = 7.4): 1.3641217
• Log P: 1.7654798
• 摩尔折射率: 95.6713 cm^3
• 极化性: 33.803772 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.31
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6