N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 574848
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1c(ncs1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O3S/c1-4-22-9-14-13(18(22)24)7-12(17(21-14)25-3)8-19-16(23)6-5-15-11(2)20-10-26-15/h7,10H,4-6,8-9H2,1-3H3,(H,19,23)
• InChIKey: VJYKZFOQMWLXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82564986
• LogD (pH = 7.4): 0.8259808
• Log P: 0.82598513
• Molar Refractivity: 99.3087 cm^3
• Polarizability: 37.352352 Å^3
• Polar Surface Area: 84.42 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: 0.08
• LOG S: -3.31
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7