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

• ChemBase ID: 842582
• Molecular Formular: C13H13N7
• Molecular Mass: 267.28922
• Monoisotopic Mass: 267.12324345
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c[nH]nc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cn[nH]c1
• InChI: InChI=1S/C13H13N7/c14-12-18-11(10-7-16-17-8-10)19-13(20-12)15-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,16,17)(H3,14,15,18,19,20)
• InChIKey: DDFOQSQNJUDQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.028275
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0712283
• LogD (pH = 7.4): 2.211948
• Log P: 2.215107
• Molar Refractivity: 91.0189 cm^3
• Polarizability: 28.453648 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -2.55
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4