6-(2-methoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 732248
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(Nc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C17H17N5O/c1-11-7-9-12(10-8-11)19-17-21-15(20-16(18)22-17)13-5-3-4-6-14(13)23-2/h3-10H,1-2H3,(H3,18,19,20,21,22)
• InChIKey: ALZSYISVBMCWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.20822
• LogD (pH = 7.4): 4.2283964
• Log P: 4.2286606
• Molar Refractivity: 102.5157 cm^3
• Polarizability: 34.07865 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.84
• LOG S: -4.72
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4