N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,3-dimethylbutanamide

• ChemBase ID: 559892
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(C)(C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-22(2,3)12-19(27)24-13-15-11-17-18(25-20(15)29-4)14-26(21(17)28)10-8-16-7-5-6-9-23-16/h5-7,9,11H,8,10,12-14H2,1-4H3,(H,24,27)
• InChIKey: YDQSGSXMTVRCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7811486
• LogD (pH = 7.4): 1.8245378
• Log P: 1.8251224
• Molar Refractivity: 110.3837 cm^3
• Polarizability: 42.378113 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -1.83
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8