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

• ChemBase ID: 696225
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N[C@H]1COC[C@@H]1N1CCOCC1)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-12-13(18(2)17-9)16-14(22-12)15-10-7-21-8-11(10)19-3-5-20-6-4-19/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1
• InChIKey: JMMCXFYCOAWGGW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.088853
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10533744
• LogD (pH = 7.4): 0.53254455
• Log P: 0.5419207
• Molar Refractivity: 96.0013 cm^3
• Polarizability: 32.66711 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -1.68
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 3