6-ethyl-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 363109
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(cc(n1)CC)NCc1ncc[nH]1)N1CCCCC1
• Canonical SMILES: CCc1cc(NCc2ncc[nH]2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H22N6/c1-2-12-10-13(18-11-14-16-6-7-17-14)20-15(19-12)21-8-4-3-5-9-21/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,17)(H,18,19,20)
• InChIKey: YFXMPDNCIZQKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.614446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03192315
• LogD (pH = 7.4): 1.8752645
• Log P: 2.2652426
• 摩尔折射率: 85.859 cm^3
• 极化性: 31.147526 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.77
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5