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

• ChemBase编号: 558899
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H25N5/c1-13-11-14(2)21-17-16(13)18(20-12-19-17)23-9-7-22(8-10-23)15-5-3-4-6-15/h11-12,15H,3-10H2,1-2H3
• InChIKey: TZWYQZPLUCSFSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17054094
• LogD (pH = 7.4): 1.9143217
• Log P: 3.081509
• 摩尔折射率: 95.0545 cm^3
• 极化性: 35.79911 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.44
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2