N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 613551
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(nc(c(c1NCCc1ncc[nH]1)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1ncc[nH]1)N1CCCC1
• InChI: InChI=1S/C15H22N6/c1-11-12(2)19-15(21-9-3-4-10-21)20-14(11)18-6-5-13-16-7-8-17-13/h7-8H,3-6,9-10H2,1-2H3,(H,16,17)(H,18,19,20)
• InChIKey: YJRMOCXHXBDCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.640508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8051485
• LogD (pH = 7.4): 1.3100933
• Log P: 1.8705723
• 摩尔折射率: 86.3717 cm^3
• 极化性: 30.996912 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: 2.68
• LOG S: -3.58
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5