5-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 541526
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H19N5OS2/c1-9-13-14(20(3)19-9)18-16(24-13)21-8-4-5-10(21)11-6-7-12(23-11)15(22)17-2/h6-7,10H,4-5,8H2,1-3H3,(H,17,22)
• InChIKey: MILVYHMXDYQPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-N-methylthiophene-2-carboxamide
• 别名: 5-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.785597
• LogD (pH = 7.4): 2.7856822
• Log P: 2.7856836
• 摩尔折射率: 107.2005 cm^3
• 极化性: 36.060574 Å^3
• 极化表面积: 63.05 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: 1.39
• LOG S: -3.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3