4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol

• ChemBase ID: 526877
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(c(ncnc1C)NCC(c1cc(c(cc1)O)O)O)C
• Canonical SMILES: OC(c1ccc(c(c1)O)O)CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H17N3O3/c1-8-9(2)16-7-17-14(8)15-6-13(20)10-3-4-11(18)12(19)5-10/h3-5,7,13,18-20H,6H2,1-2H3,(H,15,16,17)
• InChIKey: ABNPJEPCDVOBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol
• IUPAC Traditional name: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol
• Synonyms: 4-{2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxyethyl}benzene-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.212489
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7145534
• LogD (pH = 7.4): 1.2287726
• Log P: 1.2487702
• Molar Refractivity: 77.3992 cm^3
• Polarizability: 28.331026 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.09
• LOG S: -0.94
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 4