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

• ChemBase编号: 464700
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C17H21N5O2/c1-11-9-12(2)20-15-14(11)16(19-10-18-15)21-5-3-13(4-6-21)22-7-8-24-17(22)23/h9-10,13H,3-8H2,1-2H3
• InChIKey: RKDNWEQXOKDSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.572777
• LogD (pH = 7.4): 1.5810478
• Log P: 1.5811542
• 摩尔折射率: 91.9681 cm^3
• 极化性: 34.342194 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.16
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2