N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 332249
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(oc(cc1)C)C(CCNCc1cc(C(=O)NCC)cc(NC(=O)c2ncccc2)c1)C
• Canonical SMILES: CCNC(=O)c1cc(CNCCC(c2ccc(o2)C)C)cc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H30N4O3/c1-4-27-24(30)20-13-19(16-26-12-10-17(2)23-9-8-18(3)32-23)14-21(15-20)29-25(31)22-7-5-6-11-28-22/h5-9,11,13-15,17,26H,4,10,12,16H2,1-3H3,(H,27,30)(H,29,31)
• InChIKey: FIAOBGYMTYPDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(ethylcarbamoyl)-5-({[3-(5-methylfuran-2-yl)butyl]amino}methyl)phenyl]pyridine-2-carboxamide
• Synonyms: N-[3-[(ethylamino)carbonyl]-5-({[3-(5-methyl-2-furyl)butyl]amino}methyl)phenyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.1344671
• LogD (pH = 7.4): 1.639237
• Log P: 3.149358
• Molar Refractivity: 127.1691 cm^3
• Polarizability: 47.435917 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.5
• LOG S: -6.19
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 9