(2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 522993
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H28N6O2/c1-22(2)10-11-23-9-7-19-17(23)14-6-5-8-24(13-14)18-20-15(25-3)12-16(21-18)26-4/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3
• InChIKey: HNGQBMYEFHKUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3923578
• LogD (pH = 7.4): 0.793115
• Log P: 2.3826628
• 摩尔折射率: 102.6038 cm^3
• 极化性: 38.358288 Å^3
• 极化表面积: 68.54 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7