N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 391078
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(N2CCC(NCc3n(nc(c3)C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H26N6/c1-12-9-13(2)20-17(19-12)23-7-5-15(6-8-23)18-11-16-10-14(3)21-22(16)4/h9-10,15,18H,5-8,11H2,1-4H3
• InChIKey: WKXBKUNXPJBRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1157036
• LogD (pH = 7.4): -0.41775236
• Log P: 0.94676834
• 摩尔折射率: 104.4213 cm^3
• 极化性: 34.9735 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4