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

• ChemBase ID: 322112
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1cnccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCc1cccnc1)C1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-29-21-16(13-24-20(27)9-8-15-5-4-10-23-12-15)11-18-19(25-21)14-26(22(18)28)17-6-2-3-7-17/h4-5,10-12,17H,2-3,6-9,13-14H2,1H3,(H,24,27)
• InChIKey: HYVQYPJOFKFWHW-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-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5916905
• LogD (pH = 7.4): 1.6822819
• Log P: 1.6836042
• Molar Refractivity: 109.0784 cm^3
• Polarizability: 41.655003 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.52
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7