(3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 766824
• 分子式: C12H19N5OS
• 平均质量: 281.37716
• 单一同位素质量: 281.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H19N5OS/c1-7-10-11(16(4)14-7)13-12(19-10)17-5-8(15(2)3)9(18)6-17/h8-9,18H,5-6H2,1-4H3/t8-,9-/m0/s1
• InChIKey: FRCYBSPBMQHFGY-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.040011
• LogD (pH = 7.4): -0.27506435
• Log P: 0.75256044
• 摩尔折射率: 86.4104 cm^3
• 极化性: 28.922728 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: 0.23
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2