6-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 633686
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C18H18N4O/c1-11-5-6-14-17(12(11)2)21-16(20-14)7-9-22-10-15-13(18(22)23)4-3-8-19-15/h3-6,8H,7,9-10H2,1-2H3,(H,20,21)
• InChIKey: JKDXRTBXAXBTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.564738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.587616
• LogD (pH = 7.4): 2.2130003
• Log P: 2.2340183
• Molar Refractivity: 88.4372 cm^3
• Polarizability: 34.49572 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.19
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3