5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 387732
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCc2nc(sc2)C)cc1
• Canonical SMILES: Cc1scc(n1)CNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-13-22-16(12-26-13)11-21-17-8-7-15(10-20-17)19-23-18(24-25-19)9-14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,20,21)
• InChIKey: UDGNTDXLONQUTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.283909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6785157
• LogD (pH = 7.4): 3.7878525
• Log P: 3.7894475
• 摩尔折射率: 113.2119 cm^3
• 极化性: 38.282135 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.96
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6