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

• ChemBase ID: 766824
• Molecular Formular: C12H19N5OS
• Molecular Mass: 281.37716
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.040011
• LogD (pH = 7.4): -0.27506435
• Log P: 0.75256044
• Molar Refractivity: 86.4104 cm^3
• Polarizability: 28.922728 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: 0.23
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 2