3-cyclopropyl-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 331327
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-20-16-13(14(19-20)10-3-4-10)11(9-12(22)18-16)15-17-5-6-21(15)7-8-23-2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,22)
• InChIKey: GSAAJVVCKJXJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-cyclopropyl-4-[1-(2-methoxyethyl)imidazol-2-yl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-cyclopropyl-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.065283604
• LogD (pH = 7.4): 0.5227898
• Log P: 0.54556763
• Molar Refractivity: 97.3232 cm^3
• Polarizability: 32.19298 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -2.38
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5