3-[(cycloheptylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 471340
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCCCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCCCC1)CCc1ccccn1
• InChI: InChI=1S/C23H30N4O2/c1-29-22-17(15-25-18-8-4-2-3-5-9-18)14-20-21(26-22)16-27(23(20)28)13-11-19-10-6-7-12-24-19/h6-7,10,12,14,18,25H,2-5,8-9,11,13,15-16H2,1H3
• InChIKey: YDMJTLVAOBFIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cycloheptylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 3-[(cycloheptylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 3-[(cycloheptylamino)methyl]-2-methoxy-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.034560543
• LogD (pH = 7.4): 1.5942672
• Log P: 2.9505246
• Molar Refractivity: 113.0781 cm^3
• Polarizability: 43.79732 Å^3
• Polar Surface Area: 67.35 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: 2.87
• LOG S: -3.23
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7