1,3-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 780279
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C14H21N5OS/c1-9-12-13(18(2)17-9)16-14(21-12)15-10-7-20-8-11(10)19-5-3-4-6-19/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1
• InChIKey: WEIUULSWQPNKQI-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.325506
• LogD (pH = 7.4): 0.44131973
• Log P: 1.1662186
• Molar Refractivity: 94.4678 cm^3
• Polarizability: 31.942774 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.49
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 3