N-{[1-(dimethylamino)cyclohexyl]methyl}-5-phenyl-1,2,4-triazin-3-amine

• ChemBase ID: 520729
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(nncc1c1ccccc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nncc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H25N5/c1-23(2)18(11-7-4-8-12-18)14-19-17-21-16(13-20-22-17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,19,21,22)
• InChIKey: GCWZGEAJHCPDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-phenyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-phenyl-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-phenyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.331077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40393424
• LogD (pH = 7.4): 0.8314181
• Log P: 2.996289
• Molar Refractivity: 96.4125 cm^3
• Polarizability: 37.160007 Å^3
• Polar Surface Area: 53.94 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: 4.16
• LOG S: -3.39
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4