N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1,5-dimethyl-3-(pyrrolidin-1-yl)-1H-pyrazol-4-amine

• ChemBase编号: 461154
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1c(nn(c1C)C)N1CCCC1
• Canonical SMILES: Cn1nc(c(c1C)Nc1sc2c(n1)n(nc2C)C)N1CCCC1
• InChI: InChI=1S/C15H21N7S/c1-9-12-14(21(4)18-9)17-15(23-12)16-11-10(2)20(3)19-13(11)22-7-5-6-8-22/h5-8H2,1-4H3,(H,16,17)
• InChIKey: AJKWTMIXXDKUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.931997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5397475
• LogD (pH = 7.4): 2.5313015
• Log P: 2.5436108
• 摩尔折射率: 115.1214 cm^3
• 极化性: 34.147087 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 3