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

• ChemBase ID: 795360
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-26-17-10-14(11-18(27-2)19(17)28-3)16-12-23-25-20(24-16)22-9-8-13-4-6-15(21)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,22,24,25)
• InChIKey: CVTHEBNMLWLHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.762624
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3986566
• LogD (pH = 7.4): 3.398769
• Log P: 3.3987706
• Molar Refractivity: 111.0516 cm^3
• Polarizability: 42.367695 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.25
• LOG S: -5.47
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5