4-[(1s,4s)-4-aminocyclohexyl]-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 684352
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c12c(NC(=O)CC2[C@@H]2CC[C@H](N)CC2)[nH]nc1c1sccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c(n[nH]2)c1cccs1
• InChI: InChI=1S/C16H20N4OS/c17-10-5-3-9(4-6-10)11-8-13(21)18-16-14(11)15(19-20-16)12-2-1-7-22-12/h1-2,7,9-11H,3-6,8,17H2,(H2,18,19,20,21)/t9-,10+,11?
• InChIKey: ACXHDZNIDQTWEV-ZACCUICWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1s,4s)-4-aminocyclohexyl]-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[(1s,4s)-4-aminocyclohexyl]-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: rac-4-(cis-4-aminocyclohexyl)-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.877982
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.90748346
• LogD (pH = 7.4): -0.46219397
• Log P: 0.7612273
• Molar Refractivity: 87.8067 cm^3
• Polarizability: 34.59096 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -3.85
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2