{2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol

• ChemBase ID: 497552
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nc(NCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C17H17N5O/c18-16-20-15(14-9-5-4-8-13(14)11-23)21-17(22-16)19-10-12-6-2-1-3-7-12/h1-9,23H,10-11H2,(H3,18,19,20,21,22)
• InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol
• IUPAC Traditional name: {2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol
• Synonyms: {2-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079223
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8725832
• LogD (pH = 7.4): 3.1423166
• Log P: 3.1471353
• Molar Refractivity: 104.1474 cm^3
• Polarizability: 34.089867 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.06
• LOG S: -2.35
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5