2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide

• ChemBase ID: 833676
• Molecular Formular: C19H18F3N5O
• Molecular Mass: 389.3743296
• Monoisotopic Mass: 389.14634488
• SMILES: c1(C(=O)NC(C(F)(F)F)C)c2c(nc(c1)c1cnc(nc1)N)cc(cc2C)C
• Canonical SMILES: Nc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)NC(C(F)(F)F)C)C
• InChI: InChI=1S/C19H18F3N5O/c1-9-4-10(2)16-13(17(28)26-11(3)19(20,21)22)6-14(27-15(16)5-9)12-7-24-18(23)25-8-12/h4-8,11H,1-3H3,(H,26,28)(H2,23,24,25)
• InChIKey: SRLYRXHPRMLOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(1,1,1-trifluoropropan-2-yl)quinoline-4-carboxamide
• Synonyms: 2-(2-aminopyrimidin-5-yl)-5,7-dimethyl-N-(2,2,2-trifluoro-1-methylethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5619824
• LogD (pH = 7.4): 3.5631416
• Log P: 3.5631564
• Molar Refractivity: 99.9806 cm^3
• Polarizability: 38.26251 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -5.34
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 3