N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 781020
• Molecular Formular: C25H24N4O3S
• Molecular Mass: 460.54806
• Monoisotopic Mass: 460.15691165
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C25H24N4O3S/c1-15-20(13-27-25(32)22-7-4-10-33-22)17-8-9-29(14-16(17)12-26-15)23(30)11-21-18-5-2-3-6-19(18)24(31)28-21/h2-7,10,12,21H,8-9,11,13-14H2,1H3,(H,27,32)(H,28,31)
• InChIKey: AJDKFDPMDPSYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4328735
• LogD (pH = 7.4): 1.6010189
• Log P: 1.6036923
• Molar Refractivity: 126.4919 cm^3
• Polarizability: 47.376335 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -6.13
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5