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

• ChemBase ID: 675022
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN(C(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN(C(C)C)C)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-13(2)23(3)12-18(25)21-10-14-9-16-17(22-19(14)27-4)11-24(20(16)26)15-7-5-6-8-15/h9,13,15H,5-8,10-12H2,1-4H3,(H,21,25)
• InChIKey: MYYLXLNUQWVABJ-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)-2-[methyl(propan-2-yl)amino]acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-[isopropyl(methyl)amino]acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-[isopropyl(methyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.230215
• LogD (pH = 7.4): 0.53889817
• Log P: 1.2872497
• Molar Refractivity: 104.5088 cm^3
• Polarizability: 40.012524 Å^3
• Polar Surface Area: 74.77 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: 1.44
• LOG S: -3.16
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7