N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 366029
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H20N6O3/c1-4-24-10-15-13(19(24)27)5-12(18(23-15)28-3)7-21-17(26)14-8-22-25-9-11(2)6-20-16(14)25/h5-6,8-9H,4,7,10H2,1-3H3,(H,21,26)
• InChIKey: FKSHZCGXEGEHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.631406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6717917
• LogD (pH = 7.4): 0.67179453
• Log P: 0.6717969
• Molar Refractivity: 113.6751 cm^3
• Polarizability: 37.753468 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -2.98
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5