N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 498377
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(ncc(s1)CNC(=O)c1cc(ncc1)NC)c1c(OC)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cnc(s1)c1ccccc1OC
• InChI: InChI=1S/C18H18N4O2S/c1-19-16-9-12(7-8-20-16)17(23)21-10-13-11-22-18(25-13)14-5-3-4-6-15(14)24-2/h3-9,11H,10H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: KPKLCGNTXZSVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1844397
• LogD (pH = 7.4): 2.2785766
• Log P: 2.2799296
• Molar Refractivity: 109.5534 cm^3
• Polarizability: 37.260338 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.92
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6