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

• ChemBase编号: 656635
• 分子式: C13H12N8OS
• 平均质量: 328.35238
• 单一同位素质量: 328.08547804
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)c1ncccn1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C13H12N8OS/c1-7-9-12(21(2)19-7)18-13(23-9)16-6-8-17-11(20-22-8)10-14-4-3-5-15-10/h3-5H,6H2,1-2H3,(H,16,18)
• InChIKey: FJCTUNQCAMZVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[3-(pyrimidin-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-(pyrimidin-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-pyrimidin-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: 12.293924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7557459
• LogD (pH = 7.4): 1.7562349
• Log P: 1.7562466
• 摩尔折射率: 117.3988 cm^3
• 极化性: 30.937033 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4