[(2S,4R)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-methylpyrrolidin-2-yl]methanol

• ChemBase ID: 642944
• Molecular Formular: C12H19N5OS
• Molecular Mass: 281.37716
• Monoisotopic Mass: 281.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H19N5OS/c1-7-10-11(17(3)15-7)14-12(19-10)13-8-4-9(6-18)16(2)5-8/h8-9,18H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
• InChIKey: ZJODGTDHTBGUBJ-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-1-methylpyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3367586
• LogD (pH = 7.4): -0.56782025
• Log P: 0.17725442
• Molar Refractivity: 87.041 cm^3
• Polarizability: 28.922382 Å^3
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -1.29
• Polar Surface Area: 66.21 Å^2
• Rotatable Bonds: 3