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

• ChemBase ID: 355104
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(N)CCNCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(N)CCNCC1)C1CCCC1
• InChI: InChI=1S/C20H29N5O3/c1-28-17-13(11-23-19(27)20(21)6-8-22-9-7-20)10-15-16(24-17)12-25(18(15)26)14-4-2-3-5-14/h10,14,22H,2-9,11-12,21H2,1H3,(H,23,27)
• InChIKey: ZCYYDRHIZIJLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.933147
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.9667273
• LogD (pH = 7.4): -3.0668595
• Log P: -0.42985633
• Molar Refractivity: 105.4683 cm^3
• Polarizability: 40.820583 Å^3
• Polar Surface Area: 109.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 3
• Log P: -0.17
• LOG S: -3.19
• Polar Surface Area: 109.58 Å^2