1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[(1-methylpiperidin-3-yl)methyl]piperazine

• ChemBase编号: 717774
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H30N6/c1-15-11-16(2)23-19-18(15)20(22-14-21-19)26-9-7-25(8-10-26)13-17-5-4-6-24(3)12-17/h11,14,17H,4-10,12-13H2,1-3H3
• InChIKey: VYXRUCQEYHOWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• 别名: 5,7-dimethyl-4-{4-[(1-methylpiperidin-3-yl)methyl]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): -2.5932047
• LogD (pH = 7.4): 0.01693133
• Log P: 2.2557707
• 摩尔折射率: 108.8116 cm^3
• 极化性: 41.0123 Å^3
• 极化表面积: 48.39 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: 1.65
• LOG S: -2.19
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3