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

• ChemBase ID: 770806
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN(Cc1n(cnn1)CC)C)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN(Cc1nncn1CC)C)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-6-23-11-19-21-16(23)10-22(4)8-13-7-14-15(20-17(13)26-5)9-24(12(2)3)18(14)25/h7,11-12H,6,8-10H2,1-5H3
• InChIKey: SEMKZPCCEXXVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999707
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2781408
• LogD (pH = 7.4): 0.33623952
• Log P: 0.3370329
• Molar Refractivity: 102.048 cm^3
• Polarizability: 37.622143 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.88
• LOG S: -2.56
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7