5-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 741073
• Molecular Formular: C15H20ClN5
• Molecular Mass: 305.8058
• Monoisotopic Mass: 305.14072335
• SMILES: n1c(nncc1c1ccc(cc1)Cl)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nncc(n1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C15H20ClN5/c1-3-21(4-2)10-9-17-15-19-14(11-18-20-15)12-5-7-13(16)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: YMGGOPGNHDZJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-1,2,4-triazin-3-amine
• Synonyms: N'-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-N,N-diethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65824485
• LogD (pH = 7.4): 0.8843967
• Log P: 2.5909104
• Molar Refractivity: 89.8107 cm^3
• Polarizability: 34.19028 Å^3
• Polar Surface Area: 53.94 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: 3.92
• LOG S: -3.15
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4