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

• ChemBase ID: 449480
• Molecular Formular: C14H13N5S
• Molecular Mass: 283.35152
• Monoisotopic Mass: 283.08916644
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1sccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5S/c15-13-17-12(11-7-4-8-20-11)18-14(19-13)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,15,16,17,18,19)
• InChIKey: PVXAQGHFXRSNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0503235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4747415
• LogD (pH = 7.4): 3.5465987
• Log P: 3.5475976
• Molar Refractivity: 94.2214 cm^3
• Polarizability: 30.305529 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -4.02
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4