2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 677871
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1cccnc1Oc1ccc(nc1)C)N
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-15(26-18(19)23-14)16(24)22-9-12-5-4-8-20-17(12)25-13-7-6-11(2)21-10-13/h4-8,10H,3,9H2,1-2H3,(H2,19,23)(H,22,24)
• InChIKey: UGSGRSFTZBIECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.208744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9021839
• LogD (pH = 7.4): 2.039191
• Log P: 2.0412676
• Molar Refractivity: 99.8623 cm^3
• Polarizability: 37.458637 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.32