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

• ChemBase ID: 491801
• Molecular Formular: C16H21F3N6
• Molecular Mass: 354.3733496
• Monoisotopic Mass: 354.17797936
• SMILES: n1(c(nnc1)CNc1nc(ccn1)CCC(F)(F)F)C1CCCCC1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1nncn1C1CCCCC1)(F)F
• InChI: InChI=1S/C16H21F3N6/c17-16(18,19)8-6-12-7-9-20-15(23-12)21-10-14-24-22-11-25(14)13-4-2-1-3-5-13/h7,9,11,13H,1-6,8,10H2,(H,20,21,23)
• InChIKey: JFEBDSIAJNFWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.396181
• LogD (pH = 7.4): 2.4094284
• Log P: 2.4096003
• Molar Refractivity: 90.4863 cm^3
• Polarizability: 32.07634 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.02
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6