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

• ChemBase编号: 465925
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cc(no1)c1ncccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C15H14N6OS/c1-9-13-14(21(2)19-9)18-15(23-13)17-8-10-7-12(20-22-10)11-5-3-4-6-16-11/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: CRPVAQPTBMSUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.257572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0505095
• LogD (pH = 7.4): 2.0510092
• Log P: 2.051016
• 摩尔折射率: 98.6602 cm^3
• 极化性: 33.91019 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.48
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4