4-(4-methanesulfonylphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 852038
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: S(=O)(=O)(c1ccc(c2c3c(nc(n2)C)CCC3)cc1)C
• Canonical SMILES: Cc1nc2CCCc2c(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H16N2O2S/c1-10-16-14-5-3-4-13(14)15(17-10)11-6-8-12(9-7-11)20(2,18)19/h6-9H,3-5H2,1-2H3
• InChIKey: VEWPCWZDRFITDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 2-methyl-4-[4-(methylsulfonyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.685873
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3324885
• LogD (pH = 7.4): 2.3344643
• Log P: 2.3344896
• 摩尔折射率: 78.5719 cm^3
• 极化性: 31.869698 Å^3
• 极化表面积: 59.92 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: 1.15
• LOG S: -2.29
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 2