2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 747383
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-12-16(2)23-19-18(15)20(22-14-21-19)26-10-8-24(9-11-26)13-17(27)25-6-4-3-5-7-25/h12,14H,3-11,13H2,1-2H3
• InChIKey: YWSLZGOHSZROJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: 5,7-dimethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7397727
• LogD (pH = 7.4): 1.6536891
• Log P: 1.6955662
• 摩尔折射率: 108.4835 cm^3
• 极化性: 40.683582 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3