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

• ChemBase ID: 601845
• Molecular Formular: C18H24ClN5
• Molecular Mass: 345.86966
• Monoisotopic Mass: 345.17202347
• SMILES: n1c(nncc1c1ccc(cc1)Cl)NCC1(N(C)C)CCCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C18H24ClN5/c1-24(2)18(10-4-3-5-11-18)13-20-17-22-16(12-21-23-17)14-6-8-15(19)9-7-14/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,20,22,23)
• InChIKey: MBILHDFQSLCDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.331198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20010948
• LogD (pH = 7.4): 1.4354578
• Log P: 3.6003337
• Molar Refractivity: 101.2173 cm^3
• Polarizability: 38.988953 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: 4.88
• LOG S: -3.9
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4