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

• ChemBase ID: 830541
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nc(cc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1ccc(n1)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13-7-8-24(23-13)12-18(26)21-10-14-9-16-17(22-19(14)28-2)11-25(20(16)27)15-5-3-4-6-15/h7-9,15H,3-6,10-12H2,1-2H3,(H,21,26)
• InChIKey: HXDURCPSTCGUBT-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-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8552854
• LogD (pH = 7.4): 0.8561619
• Log P: 0.8561732
• Molar Refractivity: 114.9062 cm^3
• Polarizability: 39.314182 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.76
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6