N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 403126
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-2-14-12-25-17(23-14)11-22-18(24)13-6-7-16(20-9-13)21-10-15-5-3-4-8-19-15/h3-9,12H,2,10-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: HTGGFZWUQUHXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(2-pyridinylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6539556
• LogD (pH = 7.4): 1.7720006
• Log P: 1.7737364
• Molar Refractivity: 98.6834 cm^3
• Polarizability: 36.762287 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -5.57
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6