N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 439767
• Molecular Formular: C20H24F3N5O
• Molecular Mass: 407.4326696
• Monoisotopic Mass: 407.19329507
• SMILES: C(c1cc(c2nc(nnc2)NCC2(N3CCOCC3)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cnnc(n1)NCC1(CCCC1)N1CCOCC1)(F)F
• InChI: InChI=1S/C20H24F3N5O/c21-20(22,23)16-5-3-4-15(12-16)17-13-25-27-18(26-17)24-14-19(6-1-2-7-19)28-8-10-29-11-9-28/h3-5,12-13H,1-2,6-11,14H2,(H,24,26,27)
• InChIKey: OFKDYCZEBBEZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319138
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3907709
• LogD (pH = 7.4): 2.947012
• Log P: 3.2110684
• Molar Refractivity: 106.8597 cm^3
• Polarizability: 39.91743 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.41
• LOG S: -4.65
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5