(2-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 834776
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(ncc1CC)C)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C19H30N6/c1-5-16-14-21-15(2)22-19(16)24-9-6-17(7-10-24)18-20-8-11-25(18)13-12-23(3)4/h8,11,14,17H,5-7,9-10,12-13H2,1-4H3
• InChIKey: BYKKYPYKVOETMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(5-ethyl-2-methyl-4-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7355828
• LogD (pH = 7.4): 1.1823362
• Log P: 2.8101249
• 摩尔折射率: 103.8385 cm^3
• 极化性: 38.6657 Å^3
• 极化表面积: 50.08 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: 1.58
• LOG S: -2.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6