2-(methylsulfanyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 504437
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: n1c(onc1CNc1nc(ncc1)SC)C(C)C
• Canonical SMILES: CSc1nccc(n1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C11H15N5OS/c1-7(2)10-14-9(16-17-10)6-13-8-4-5-12-11(15-8)18-3/h4-5,7H,6H2,1-3H3,(H,12,13,15)
• InChIKey: OQPIUOCUBFDEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-(methylthio)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.347748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5461617
• LogD (pH = 7.4): 2.870978
• Log P: 2.8774996
• 摩尔折射率: 74.316 cm^3
• 极化性: 26.625395 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.59
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5