2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 581471
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(c(nc(s1)NCC)C)C(=O)Nc1cnc(Nc2ccccc2)cc1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)Nc1ccc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H19N5OS/c1-3-19-18-21-12(2)16(25-18)17(24)23-14-9-10-15(20-11-14)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: CCQMHCGPQOWQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-4-methyl-N-[6-(phenylamino)pyridin-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: N-(6-anilino-3-pyridinyl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.390364
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2820663
• LogD (pH = 7.4): 3.3177977
• Log P: 3.31828
• Molar Refractivity: 102.234 cm^3
• Polarizability: 37.146862 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.32
• LOG S: -5.46
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6