1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 553628
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(c1nc2c(s1)c(nn2C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H22N6S/c1-10(2)7-21(9-12-6-16-19(4)8-12)15-17-14-13(22-15)11(3)18-20(14)5/h6,8,10H,7,9H2,1-5H3
• InChIKey: QGIURJGPYRBFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-isobutyl-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8724747
• LogD (pH = 7.4): 2.872643
• Log P: 2.8726451
• 摩尔折射率: 111.9878 cm^3
• 极化性: 33.800636 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.46
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5