1-(3-methylbutyl)-N3-(2-methylpropyl)-N5-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 450655
• Molecular Formular: C27H39N5O4
• Molecular Mass: 497.62966
• Monoisotopic Mass: 497.30020475
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CC(CCn1cc(C(=O)NCC(c2ccncc2)N2CCOCC2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C27H39N5O4/c1-19(2)7-10-31-17-22(26(34)29-15-20(3)4)25(33)23(18-31)27(35)30-16-24(21-5-8-28-9-6-21)32-11-13-36-14-12-32/h5-6,8-9,17-20,24H,7,10-16H2,1-4H3,(H,29,34)(H,30,35)
• InChIKey: KNHMAQPBDHCTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-N3-(2-methylpropyl)-N5-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(3-methylbutyl)-N3-(2-methylpropyl)-N5-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-isobutyl-1-(3-methylbutyl)-N'-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888305
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7423356
• LogD (pH = 7.4): 1.8845394
• Log P: 1.8866857
• Molar Refractivity: 139.8834 cm^3
• Polarizability: 53.85525 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.12
• LOG S: -3.1
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9