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

• ChemBase ID: 685880
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCNC(=O)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCNC(=O)C)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-12(24)20-8-7-17(25)21-10-13-9-15-16(22-18(13)27-2)11-23(19(15)26)14-5-3-4-6-14/h9,14H,3-8,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: YHEAICSRNDDPIF-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)-3-acetamidopropanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-acetamidopropanamide
• Synonyms: 3-(acetylamino)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.901113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24590433
• LogD (pH = 7.4): -0.24590248
• Log P: -0.24590233
• Molar Refractivity: 99.4153 cm^3
• Polarizability: 37.908443 Å^3
• Polar Surface Area: 100.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: -0.72
• LOG S: -2.62
• Polar Surface Area: 100.63 Å^2