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

• ChemBase ID: 474963
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(CC1)C#N)OC)C1CCCC1
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H22N4O3/c1-26-16-12(9-21-18(25)19(11-20)6-7-19)8-14-15(22-16)10-23(17(14)24)13-4-2-3-5-13/h8,13H,2-7,9-10H2,1H3,(H,21,25)
• InChIKey: NKXXTADDAIZLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-cyano-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-cyano-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.175994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2077371
• LogD (pH = 7.4): 1.2014349
• Log P: 1.2078202
• Molar Refractivity: 94.5091 cm^3
• Polarizability: 35.80164 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -3.04
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5