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

• ChemBase ID: 709799
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1cocc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1ccoc1
• InChI: InChI=1S/C14H13N5O/c15-13-17-12(11-6-7-20-9-11)18-14(19-13)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,15,16,17,18,19)
• InChIKey: CZGCYDLHGSAICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9001417
• LogD (pH = 7.4): 3.0849793
• Log P: 3.0879354
• Molar Refractivity: 89.8449 cm^3
• Polarizability: 28.50774 Å^3
• Polar Surface Area: 89.86 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: 2.5
• LOG S: -3.28
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 4