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

• ChemBase ID: 519799
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H20N6O3/c1-4-24-10-15-13(19(24)27)7-12(18(23-15)28-3)8-21-17(26)14-9-20-16-5-6-22-25(16)11(14)2/h5-7,9H,4,8,10H2,1-3H3,(H,21,26)
• InChIKey: OGJPHRAAYGCJJU-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)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35789663
• LogD (pH = 7.4): 0.35793594
• Log P: 0.35793683
• Molar Refractivity: 113.7836 cm^3
• Polarizability: 37.747837 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: 0.45
• LOG S: -2.36
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5