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

• ChemBase ID: 426046
• Molecular Formular: C20H21N5O3S
• Molecular Mass: 411.47744
• Monoisotopic Mass: 411.13651056
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C20H21N5O3S/c1-12-16(9-22-19(27)13-5-7-29-11-13)15-4-6-25(10-14(15)8-21-12)20(28)17-2-3-18(26)24-23-17/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,22,27)(H,24,26)
• InChIKey: SRVZCDXYXSLTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26420093
• LogD (pH = 7.4): 0.4323
• Log P: 0.43499488
• Molar Refractivity: 108.8282 cm^3
• Polarizability: 40.626873 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -5.49
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4