2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 630643
• 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)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCC(C1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C20H33N7/c1-5-25(4)18-9-10-22-20(23-18)27-13-6-8-17(16-27)19-21-11-15-26(19)14-7-12-24(2)3/h9-11,15,17H,5-8,12-14,16H2,1-4H3
• InChIKey: NAKRACRBSHIRIH-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-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-N-ethyl-N-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8893821
• LogD (pH = 7.4): 0.14934301
• Log P: 2.6283593
• 摩尔折射率: 113.4065 cm^3
• 极化性: 41.799744 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.53
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8