2-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 317379
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(CC(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C22H36N6O/c1-3-19-16-21(24-18(2)23-19)27-10-6-20(7-11-27)26-14-12-25(13-15-26)17-22(29)28-8-4-5-9-28/h16,20H,3-15,17H2,1-2H3
• InChIKey: ZBNVDLQBDQIJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-ethyl-2-methyl-6-{4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.085067
• LogD (pH = 7.4): 0.861953
• Log P: 1.6732186
• 摩尔折射率: 118.0496 cm^3
• 极化性: 44.743084 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5