4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 652902
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)N(C)C
• InChI: InChI=1S/C16H22N6O/c1-11-9-12(2)19-14-13(11)15(18-10-17-14)21-5-7-22(8-6-21)16(23)20(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: LNYDRTXMSBCHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0594276
• LogD (pH = 7.4): 1.0674055
• Log P: 1.0675081
• 摩尔折射率: 91.3826 cm^3
• 极化性: 33.662384 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 1