5-methanesulfonyl-N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 418970
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: c1(c(nc(nc1)C)N(Cc1nc(no1)CC(C)C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1nc(C)ncc1S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H21N5O3S/c1-9(2)6-12-17-13(22-18-12)8-19(4)14-11(23(5,20)21)7-15-10(3)16-14/h7,9H,6,8H2,1-5H3
• InChIKey: XKHFYYMJGGBKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.544308
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8466656
• LogD (pH = 7.4): 1.8468783
• Log P: 1.846881
• 摩尔折射率: 89.049 cm^3
• 极化性: 33.205967 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 6