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

• ChemBase ID: 847129
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ccn1)OC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1nccc(n1)OC)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-26-16-7-8-20-19(23-16)21-10-12-9-14-15(22-17(12)27-2)11-24(18(14)25)13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,20,21,23)
• InChIKey: BYPLWCJJMLJVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77257
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9987781
• LogD (pH = 7.4): 2.0661306
• Log P: 2.0670662
• Molar Refractivity: 102.1886 cm^3
• Polarizability: 37.724102 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -3.1
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6