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

• ChemBase ID: 432738
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CN(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CN(C)C)C)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(11-22(2)3)20-10-14-9-16-17(21-18(14)25-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,20H,5-8,10-12H2,1-4H3
• InChIKey: CTAOHTBCKFPQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5065868
• LogD (pH = 7.4): 0.140043
• Log P: 1.6713215
• Molar Refractivity: 99.6811 cm^3
• Polarizability: 38.47151 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.25
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7