4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 475202
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C20H33N7/c1-15-16(2)22-20(25(5)6)23-18(15)27-10-7-8-17(14-27)19-21-9-11-26(19)13-12-24(3)4/h9,11,17H,7-8,10,12-14H2,1-6H3
• InChIKey: WPHKLEKKQICUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5489006
• LogD (pH = 7.4): 0.9360112
• Log P: 2.8563833
• 摩尔折射率: 113.4252 cm^3
• 极化性: 41.644665 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.17
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6