1,3-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 342256
• 分子式: C14H13N7OS
• 平均质量: 327.36432
• 单一同位素质量: 327.09022907
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H13N7OS/c1-8-11-13(21(2)19-8)18-14(23-11)16-7-10-17-12(20-22-10)9-5-3-4-6-15-9/h3-6H,7H2,1-2H3,(H,16,18)
• InChIKey: FWJPUJGFQXWSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.293968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1362371
• LogD (pH = 7.4): 2.1367261
• Log P: 2.1367378
• 摩尔折射率: 107.9307 cm^3
• 极化性: 32.41126 Å^3
• 极化表面积: 94.55 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: 1.88
• LOG S: -3.19
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4