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

• ChemBase ID: 662455
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(scc1CC)CNc1cc(C(=O)NCc2ccncc2)ncc1
• Canonical SMILES: CCc1csc(n1)CNc1ccnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H19N5OS/c1-2-14-12-25-17(23-14)11-21-15-5-8-20-16(9-15)18(24)22-10-13-3-6-19-7-4-13/h3-9,12H,2,10-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: YVZVHJRCPGAHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3021613
• LogD (pH = 7.4): 1.4810463
• Log P: 1.4836572
• Molar Refractivity: 98.5201 cm^3
• Polarizability: 36.76267 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: 2.66
• LOG S: -2.75
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7