N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 772661
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C20H30N6/c1-5-17-13-22-16(4)25-20(17)26-10-7-18(8-11-26)21-9-6-19-23-14(2)12-15(3)24-19/h12-13,18,21H,5-11H2,1-4H3
• InChIKey: LLHMGGYUOHTZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1607231
• LogD (pH = 7.4): 0.58154005
• Log P: 2.7926848
• 摩尔折射率: 106.5574 cm^3
• 极化性: 39.9888 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.09
• LOG S: -2.56
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6