N2-benzyl-6-(2,3-dichlorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 586180
• Molecular Formular: C16H13Cl2N5
• Molecular Mass: 346.21392
• Monoisotopic Mass: 345.0548008
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H13Cl2N5/c17-12-8-4-7-11(13(12)18)14-21-15(19)23-16(22-14)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,19,20,21,22,23)
• InChIKey: VYUZYSPOGYKLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-(2,3-dichlorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-(2,3-dichlorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(2,3-dichlorophenyl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8808966
• LogD (pH = 7.4): 5.0339894
• Log P: 5.036343
• Molar Refractivity: 106.9411 cm^3
• Polarizability: 35.422344 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.38
• LOG S: -5.46
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4