5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 408411
• 分子式: C11H10N6OS
• 平均质量: 274.3017
• 单一同位素质量: 274.06367997
• SMILES: c1(nc(cs1)CNc1oc(nn1)C)c1nccnc1
• Canonical SMILES: Cc1nnc(o1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C11H10N6OS/c1-7-16-17-11(18-7)14-4-8-6-19-10(15-8)9-5-12-2-3-13-9/h2-3,5-6H,4H2,1H3,(H,14,17)
• InChIKey: QEZXJDWIKUYOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.90465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32522568
• LogD (pH = 7.4): -0.32649705
• Log P: -0.3252081
• 摩尔折射率: 80.806 cm^3
• 极化性: 26.140915 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.38
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4