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

• ChemBase ID: 401044
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc2[nH]c(=O)[nH]c2cc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N5O4/c1-3-24-9-15-12(18(24)26)6-11(17(21-15)28-2)8-20-16(25)10-4-5-13-14(7-10)23-19(27)22-13/h4-7H,3,8-9H2,1-2H3,(H,20,25)(H2,22,23,27)
• InChIKey: XHWNSGHDDVUKMT-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)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4939165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6508101
• LogD (pH = 7.4): 0.6508089
• Log P: 0.6508122
• Molar Refractivity: 104.8551 cm^3
• Polarizability: 37.370068 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -2.48
• Polar Surface Area: 120.18 Å^2
• Rotatable Bonds: 5