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

• ChemBase ID: 586602
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C15H23N5OS/c1-10-13-14(19(2)18-10)17-15(22-13)16-11-8-21-9-12(11)20-6-4-3-5-7-20/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: WZYRGYXENUEXFS-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7687011
• LogD (pH = 7.4): 0.98296344
• Log P: 1.6107873
• Molar Refractivity: 99.0688 cm^3
• Polarizability: 33.778114 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: 2.98
• LOG S: -3.08
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 3