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

• ChemBase编号: 624753
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1c(onc1CNc1cc(ncn1)C(C)C)c1sccc1
• Canonical SMILES: CC(c1ncnc(c1)NCc1noc(n1)c1cccs1)C
• InChI: InChI=1S/C14H15N5OS/c1-9(2)10-6-12(17-8-16-10)15-7-13-18-14(20-19-13)11-4-3-5-21-11/h3-6,8-9H,7H2,1-2H3,(H,15,16,17)
• InChIKey: ATFLCIRYGXKYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-isopropyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.616545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.846581
• LogD (pH = 7.4): 3.228448
• Log P: 3.2364533
• 摩尔折射率: 93.7534 cm^3
• 极化性: 30.650955 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: 2.93
• LOG S: -3.9
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5