4-chloro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 538289
• 分子式: C12H12ClN5OS
• 平均质量: 309.77458
• 单一同位素质量: 309.04510871
• SMILES: n1c(noc1CNc1nc2c(c(c1)Cl)cc[nH]2)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C12H12ClN5OS/c1-20-6-10-16-11(19-18-10)5-15-9-4-8(13)7-2-3-14-12(7)17-9/h2-4H,5-6H2,1H3,(H2,14,15,17)
• InChIKey: JJPGLTFQFQMKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.414434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.667455
• LogD (pH = 7.4): 2.7351584
• Log P: 2.7360961
• 摩尔折射率: 81.9126 cm^3
• 极化性: 30.33279 Å^3
• 极化表面积: 79.63 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.48
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5