N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 755232
• Molecular Formular: C17H14F2N4O2S
• Molecular Mass: 376.3804664
• Monoisotopic Mass: 376.08055315
• SMILES: c1(nc(sc1)NC)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C17H14F2N4O2S/c1-20-17-23-13(9-26-17)15(24)22-8-10-3-2-6-21-16(10)25-14-5-4-11(18)7-12(14)19/h2-7,9H,8H2,1H3,(H,20,23)(H,22,24)
• InChIKey: OMANVPZSFUYKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1361198
• LogD (pH = 7.4): 3.1361818
• Log P: 3.1361828
• Molar Refractivity: 93.9794 cm^3
• Polarizability: 34.307713 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: 1.81
• LOG S: -3.49
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6