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

• ChemBase编号: 670650
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5O/c1-12-10-13(2)19-15-14(12)16(18-11-17-15)21-6-4-20(5-7-21)8-9-22-3/h10-11H,4-9H2,1-3H3
• InChIKey: MLKRHJSFLAJVAS-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-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(2-methoxyethyl)piperazine
• 别名: 4-[4-(2-methoxyethyl)piperazin-1-yl]-5,7-dimethylpyrido[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): -0.28405967
• LogD (pH = 7.4): 1.3418255
• Log P: 1.6798316
• 摩尔折射率: 89.6848 cm^3
• 极化性: 33.528587 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.88
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4