6-cyclopentyl-2-methoxy-3-({[1-(propan-2-yl)piperidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 781393
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCN(CC1)C(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCN(CC1)C(C)C)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-15(2)25-10-8-17(9-11-25)23-13-16-12-19-20(24-21(16)28-3)14-26(22(19)27)18-6-4-5-7-18/h12,15,17-18,23H,4-11,13-14H2,1-3H3
• InChIKey: SUHWGTZIQIEXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-2-methoxy-3-({[1-(propan-2-yl)piperidin-4-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-cyclopentyl-3-{[(1-isopropylpiperidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-cyclopentyl-3-{[(1-isopropylpiperidin-4-yl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4233918
• LogD (pH = 7.4): -0.3649125
• Log P: 2.0362911
• Molar Refractivity: 111.8617 cm^3
• Polarizability: 43.267067 Å^3
• Polar Surface Area: 57.7 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: 2.49
• LOG S: -4.14
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6