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

• ChemBase ID: 637401
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c12c(nn(c1C)CCC)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H26N4O/c1-3-8-20-10(2)15-13(9-14(21)18-16(15)19-20)11-4-6-12(17)7-5-11/h11-13H,3-9,17H2,1-2H3,(H,18,19,21)/t11-,12+,13?
• InChIKey: WRLBSHBGRVKPPU-FUNVUKJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.015134
• LogD (pH = 7.4): -0.7290588
• Log P: 1.7989106
• Molar Refractivity: 96.8511 cm^3
• Polarizability: 32.182365 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.58
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3