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

• ChemBase ID: 733346
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc([nH]n1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1n[nH]c(c1)N)C1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-17-10(8-20-16(25)13-7-15(19)23-22-13)6-12-14(21-17)9-24(18(12)26)11-4-2-3-5-11/h6-7,11H,2-5,8-9H2,1H3,(H,20,25)(H3,19,22,23)
• InChIKey: HEYDWNXQUIMGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 126.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.767347
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.42684913
• LogD (pH = 7.4): 0.4251267
• Log P: 0.426942
• Molar Refractivity: 99.852 cm^3
• Polarizability: 36.684586 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 126.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -2.96