4-methyl-2-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 756903
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C16H22N4OS/c1-11(2)16-20-12(3)14(22-16)15(21)19-9-5-8-18-13-6-4-7-17-10-13/h4,6-7,10-11,18H,5,8-9H2,1-3H3,(H,19,21)
• InChIKey: LASSDSVHPDJEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-[3-(pyridin-3-ylamino)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-[3-(3-pyridinylamino)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1442811
• LogD (pH = 7.4): 1.447148
• Log P: 1.4535377
• Molar Refractivity: 90.2505 cm^3
• Polarizability: 33.53161 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.23
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7