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

• ChemBase编号: 702497
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H19N5O2/c1-10-8-11(2)18-13-12(10)14(17-9-16-13)19-4-6-20(7-5-19)15(21)22-3/h8-9H,4-7H2,1-3H3
• InChIKey: XWGNHKVVQLEYJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5649123
• LogD (pH = 7.4): 1.5728899
• Log P: 1.5729927
• 摩尔折射率: 84.5361 cm^3
• 极化性: 31.390625 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: 0.05
• LOG S: -2.75
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2