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

• ChemBase编号: 650062
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c12nc(sc1c(nn2C)C)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H17N5OS/c1-7-10-11(16(3)15-7)14-12(19-10)17-5-4-9(6-17)13-8(2)18/h9H,4-6H2,1-3H3,(H,13,18)
• InChIKey: OROMXMKOSJJMAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.248558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44597974
• LogD (pH = 7.4): 0.4460722
• Log P: 0.44607338
• 摩尔折射率: 84.6878 cm^3
• 极化性: 28.005762 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.27
• LOG S: -2.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2