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

• ChemBase ID: 775283
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C)N)c1cocc1
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1ccoc1
• InChI: InChI=1S/C14H13N5O/c1-9-2-4-11(5-3-9)16-14-18-12(17-13(15)19-14)10-6-7-20-8-10/h2-8H,1H3,(H3,15,16,17,18,19)
• InChIKey: LLMLEFVRTUKUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.577552
• LogD (pH = 7.4): 3.6043599
• Log P: 3.6047134
• Molar Refractivity: 88.5659 cm^3
• Polarizability: 28.431108 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -4.16
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 3