N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 468197
• Molecular Formular: C15H19F3N6O
• Molecular Mass: 356.3461696
• Monoisotopic Mass: 356.15724392
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cnc(nc1)NC)C)C(F)(F)F
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H19F3N6O/c1-9(8-24-12(15(16,17)18)4-10(2)23-24)5-20-13(25)11-6-21-14(19-3)22-7-11/h4,6-7,9H,5,8H2,1-3H3,(H,20,25)(H,19,21,22)
• InChIKey: ACEAQIMNQOALSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: 2-(methylamino)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9732504
• LogD (pH = 7.4): 0.97369415
• Log P: 0.9737
• Molar Refractivity: 99.5541 cm^3
• Polarizability: 31.15356 Å^3
• Polar Surface Area: 84.73 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: 1.11
• LOG S: -2.75
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7