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

• ChemBase编号: 668675
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C20H33N7/c1-16-14-22-20(23-18(16)25(4)5)27-11-6-8-17(15-27)19-21-9-13-26(19)12-7-10-24(2)3/h9,13-14,17H,6-8,10-12,15H2,1-5H3
• InChIKey: DEVDCWRWGVOKLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6314147
• LogD (pH = 7.4): 0.34675473
• Log P: 2.7849727
• 摩尔折射率: 113.6991 cm^3
• 极化性: 41.72289 Å^3
• 极化表面积: 53.32 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: 3.01
• LOG S: -3.47
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7