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

• ChemBase ID: 423474
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n[nH]c(=O)cc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(=O)[nH]n1)C1CCCC1
• InChI: InChI=1S/C19H21N5O4/c1-28-18-11(9-20-17(26)14-6-7-16(25)23-22-14)8-13-15(21-18)10-24(19(13)27)12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H,20,26)(H,23,25)
• InChIKey: ZMGBIZRRXBFDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.508384
• LogD (pH = 7.4): 0.50647426
• Log P: 0.5084104
• Molar Refractivity: 101.501 cm^3
• Polarizability: 37.695362 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -3.25
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 5