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

• ChemBase编号: 519156
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H28N6/c1-5-16-11-20-15(4)24-19(16)25-8-6-17(7-9-25)21-12-18-22-13(2)10-14(3)23-18/h10-11,17,21H,5-9,12H2,1-4H3
• InChIKey: CLLHGNLCBQOOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-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): -0.004204407
• LogD (pH = 7.4): 2.2484925
• Log P: 2.6019044
• 摩尔折射率: 101.858 cm^3
• 极化性: 38.221886 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.31
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5