1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 331260
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: c12nc(sc1c(nn2C)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C12H19N5S/c1-8-10-11(16(4)14-8)13-12(18-10)17-6-5-9(7-17)15(2)3/h9H,5-7H2,1-4H3
• InChIKey: MYLYUYIMCUGKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7099075
• LogD (pH = 7.4): -0.07643675
• Log P: 1.4428551
• 摩尔折射率: 85.3133 cm^3
• 极化性: 28.276882 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2