N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 354128
• Molecular Formular: C15H19F3N6
• Molecular Mass: 340.3467696
• Monoisotopic Mass: 340.1623293
• SMILES: n1(cnnc1)[C@H]1CC[C@H](Nc2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: FC(CCc1ccnc(n1)N[C@@H]1CC[C@H](CC1)n1cnnc1)(F)F
• InChI: InChI=1S/C15H19F3N6/c16-15(17,18)7-5-12-6-8-19-14(23-12)22-11-1-3-13(4-2-11)24-9-20-21-10-24/h6,8-11,13H,1-5,7H2,(H,19,22,23)/t11-,13-
• InChIKey: KFTCZPVHQGBSBK-AULYBMBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 1.7170651
• Molar Refractivity: 86.0129 cm^3
• Polarizability: 30.266954 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.385637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7021056
• LogD (pH = 7.4): 1.7168734

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -2.93
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1