6-[(4-methanesulfonylphenyl)methyl]-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine

• ChemBase编号: 434538
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H18N2O3S/c1-10-15-9-13(21-16(15)18-11(2)17-10)8-12-4-6-14(7-5-12)22(3,19)20/h4-7,13H,8-9H2,1-3H3
• InChIKey: CCIIXDKZYISYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methanesulfonylphenyl)methyl]-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• IUPAC传统名: 6-[(4-methanesulfonylphenyl)methyl]-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• 别名: 2,4-dimethyl-6-[4-(methylsulfonyl)benzyl]-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.7098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1020331
• LogD (pH = 7.4): 2.1346762
• Log P: 2.135109
• 摩尔折射率: 85.0659 cm^3
• 极化性: 32.97678 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.79
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 3