N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 369399
• Molecular Formular: C14H19F3N6
• Molecular Mass: 328.3360696
• Monoisotopic Mass: 328.1623293
• SMILES: c1(nn(c(c1)C)CCNc1nc(nc(c1)C(C)C)N)C(F)(F)F
• Canonical SMILES: Nc1nc(NCCn2nc(cc2C)C(F)(F)F)cc(n1)C(C)C
• InChI: InChI=1S/C14H19F3N6/c1-8(2)10-7-12(21-13(18)20-10)19-4-5-23-9(3)6-11(22-23)14(15,16)17/h6-8H,4-5H2,1-3H3,(H3,18,19,20,21)
• InChIKey: LAXJJJQGWOPERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.996449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2499125
• LogD (pH = 7.4): 2.499665
• Log P: 3.0345645
• Molar Refractivity: 95.4127 cm^3
• Polarizability: 29.223177 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.94
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6