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

• ChemBase ID: 647766
• Molecular Formular: C14H13N5S
• Molecular Mass: 283.35152
• Monoisotopic Mass: 283.08916644
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C)N)c1cscc1
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1ccsc1
• InChI: InChI=1S/C14H13N5S/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: FUJDWUNUFFIJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1081705
• LogD (pH = 7.4): 4.1615195
• Log P: 4.1622458
• Molar Refractivity: 93.1583 cm^3
• Polarizability: 30.220863 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.211993

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -4.72
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3