N-methyl-6-oxo-4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 350110
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: c12c(NC(=O)CC2Cn2c(=O)oc3c2cccc3)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H15N5O4/c1-17-15(23)13-12-8(6-11(22)18-14(12)20-19-13)7-21-9-4-2-3-5-10(9)25-16(21)24/h2-5,8H,6-7H2,1H3,(H,17,23)(H2,18,19,20,22)
• InChIKey: HWNFZKLHCCPSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-oxo-4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-oxo-4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: N-methyl-6-oxo-4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.781503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.010613688
• LogD (pH = 7.4): -0.1336748
• Log P: 0.012824504
• Molar Refractivity: 88.2488 cm^3
• Polarizability: 32.366184 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.23
• LOG S: -2.8
• Polar Surface Area: 122.02 Å^2
• Rotatable Bonds: 3