N-[2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)ethyl]pyridine-4-carboxamide

• ChemBase ID: 421370
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(c(cc(c1CO)C)C)CNCCNC(=O)c1ccncc1)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-10-14(2)18(12-23)15(3)17(13)11-21-8-9-22-19(24)16-4-6-20-7-5-16/h4-7,10,21,23H,8-9,11-12H2,1-3H3,(H,22,24)
• InChIKey: VNBKAGGFYNNTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)ethyl]pyridine-4-carboxamide
• Synonyms: N-(2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106679
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1126391
• LogD (pH = 7.4): 0.30249333
• Log P: 1.9628738
• Molar Refractivity: 97.1527 cm^3
• Polarizability: 36.653015 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7