N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 764502
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: C1(=O)NC(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C22H20N4O3/c1-14-8-9-17(13-24-14)29-22-16(6-4-10-23-22)12-25-21(28)19-11-15-5-2-3-7-18(15)20(27)26-19/h2-10,13,19H,11-12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: GKNMCCSCMDOVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.572382
• LogD (pH = 7.4): 1.7073168
• Log P: 1.7093669
• Molar Refractivity: 107.3361 cm^3
• Polarizability: 40.90201 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.6
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5