3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 491292
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1oc(nn1)C(C)(C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C17H23N5O3/c1-6-22-9-12-11(14(22)23)7-10(13(19-12)24-5)8-18-16-21-20-15(25-16)17(2,3)4/h7H,6,8-9H2,1-5H3,(H,18,21)
• InChIKey: GWPZVEXUTYIKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 3-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-6-ethyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4653946
• LogD (pH = 7.4): 1.4650409
• Log P: 1.4654014
• Molar Refractivity: 95.679 cm^3
• Polarizability: 34.620213 Å^3
• Polar Surface Area: 93.38 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: 1.13
• LOG S: -3.14
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6