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

• ChemBase ID: 442018
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC1(CC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCC1(C)CC1)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-21(9-10-21)8-7-18(25)22-12-14-11-16-17(23-19(14)27-2)13-24(20(16)26)15-5-3-4-6-15/h11,15H,3-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: INQUHWJQYOYTOS-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-(1-methylcyclopropyl)propanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1-methylcyclopropyl)propanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(1-methylcyclopropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.969239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3353796
• LogD (pH = 7.4): 2.3353815
• Log P: 2.3353817
• Molar Refractivity: 102.9628 cm^3
• Polarizability: 39.598675 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.8
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7