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

• ChemBase ID: 481142
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H20N6O3/c1-4-23-10-14-12(18(23)26)7-11(16(21-14)27-3)8-19-15(25)13-9-20-24-6-5-22(2)17(13)24/h5-7,9H,4,8,10H2,1-3H3,(H,19,25)
• InChIKey: GOQAKJZLWAAYIW-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)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59074247
• LogD (pH = 7.4): 0.59074366
• Log P: 0.5907446
• Molar Refractivity: 109.5116 cm^3
• Polarizability: 36.356613 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5