3-{4-[2-(benzylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase ID: 409642
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nnn(c1)CC(O)CO)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1cnc(nc1)NCc1ccccc1)O
• InChI: InChI=1S/C16H18N6O2/c23-11-14(24)9-22-10-15(20-21-22)13-7-18-16(19-8-13)17-6-12-4-2-1-3-5-12/h1-5,7-8,10,14,23-24H,6,9,11H2,(H,17,18,19)
• InChIKey: VNDXUSVLZIFRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(benzylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-[2-(benzylamino)pyrimidin-5-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• Synonyms: 3-{4-[2-(benzylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685316
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6851423
• LogD (pH = 7.4): 0.68539226
• Log P: 0.68539566
• Molar Refractivity: 101.7541 cm^3
• Polarizability: 34.68798 Å^3
• Polar Surface Area: 108.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.1
• LOG S: -2.81
• Polar Surface Area: 108.98 Å^2
• Rotatable Bonds: 7