2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 579710
• Molecular Formular: C14H16F3N5OS
• Molecular Mass: 359.3699496
• Monoisotopic Mass: 359.10276582
• SMILES: N(c1nccs1)C(=O)C(NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(C(=O)Nc2nccs2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5OS/c1-8-7-10(14(15,16)17)21-11(20-8)3-4-18-9(2)12(23)22-13-19-5-6-24-13/h5-7,9,18H,3-4H2,1-2H3,(H,19,22,23)
• InChIKey: QGOBSPHYQIQQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.055294927
• LogD (pH = 7.4): 1.8046582
• Log P: 2.5049012
• Molar Refractivity: 83.9111 cm^3
• Polarizability: 30.839361 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: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.87
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6