6-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 585853
• Molecular Formular: C16H21F3N6
• Molecular Mass: 354.3733496
• Monoisotopic Mass: 354.17797936
• SMILES: c1(nc(cc(n1)C(C)C)N[C@H]1CC[C@H](n2cnnc2)CC1)C(F)(F)F
• Canonical SMILES: CC(c1cc(N[C@@H]2CC[C@H](CC2)n2cnnc2)nc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6/c1-10(2)13-7-14(24-15(23-13)16(17,18)19)22-11-3-5-12(6-4-11)25-8-20-21-9-25/h7-12H,3-6H2,1-2H3,(H,22,23,24)/t11-,12-
• InChIKey: ZLAMSWOECYOCIK-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 6-isopropyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.342085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.966469
• LogD (pH = 7.4): 2.966849
• Log P: 2.966854
• Molar Refractivity: 91.2052 cm^3
• Polarizability: 32.067905 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.07
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4