dimethyl(2-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 417977
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(N2CC(c3n(ccn3)CCN(C)C)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C20H32N6/c1-5-7-17-14-22-16(2)23-20(17)26-10-6-8-18(15-26)19-21-9-11-25(19)13-12-24(3)4/h9,11,14,18H,5-8,10,12-13,15H2,1-4H3
• InChIKey: RUUXNOLWTWPGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1199393
• LogD (pH = 7.4): 1.7638956
• Log P: 3.3763037
• 摩尔折射率: 108.2855 cm^3
• 极化性: 40.50757 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7