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

• ChemBase ID: 837529
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CCSC)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CCSC)C)C1CCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-13(8-9-25-3)20-11-14-10-16-17(21-18(14)24-2)12-22(19(16)23)15-6-4-5-7-15/h10,13,15,20H,4-9,11-12H2,1-3H3
• InChIKey: GBNUKAVUXZUGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0642347
• LogD (pH = 7.4): 1.6383854
• Log P: 2.6609132
• Molar Refractivity: 103.4993 cm^3
• Polarizability: 40.005615 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8