(5S)-5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 832601
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12nc(sc1c(nn2C)C)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(c1sc2c(n1)n(nc2C)C)Cc1ccncc1
• InChI: InChI=1S/C17H20N6OS/c1-11-15-16(22(2)21-11)20-17(25-15)23(9-12-5-7-18-8-6-12)10-13-3-4-14(24)19-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,24)/t13-/m0/s1
• InChIKey: NPVPCCVUIVFQFP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.819204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1817452
• LogD (pH = 7.4): 1.2898213
• Log P: 1.2914423
• 摩尔折射率: 107.1424 cm^3
• 极化性: 36.67327 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5