N-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]pyridine-4-carboxamide

• ChemBase ID: 515631
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(C(=O)NCCNC(=O)c2ccncc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C18H20N4O2/c1-2-9-20-16-6-4-3-5-15(16)18(24)22-13-12-21-17(23)14-7-10-19-11-8-14/h2-8,10-11,20H,1,9,12-13H2,(H,21,23)(H,22,24)
• InChIKey: DMERLXZBGVHOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-(2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}ethyl)pyridine-4-carboxamide
• Synonyms: N-(2-{[2-(allylamino)benzoyl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5562329
• LogD (pH = 7.4): 1.5599078
• Log P: 1.5599549
• Molar Refractivity: 95.2968 cm^3
• Polarizability: 34.79864 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.23
• LOG S: -3.47
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8