5-methanesulfonyl-2-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 852652
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1oc(cc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccc(o1)C)S(=O)(=O)C
• InChI: InChI=1S/C12H15N3O3S/c1-8-4-5-10(18-8)6-14-12-11(19(3,16)17)7-13-9(2)15-12/h4-5,7H,6H2,1-3H3,(H,13,14,15)
• InChIKey: KDPSCLUDWVYIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[(5-methylfuran-2-yl)methyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[(5-methyl-2-furyl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.878153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53202957
• LogD (pH = 7.4): 0.53229797
• Log P: 0.53230155
• 摩尔折射率: 74.0108 cm^3
• 极化性: 27.56335 Å^3
• 极化表面积: 85.09 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: 1
• Log P: 1.66
• LOG S: -2.8
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4