5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}pyrimidine-2,4-diol

• ChemBase ID: 704517
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: n1(c2c(nc(nc2)O)O)c(ncc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: Oc1ncc(c(n1)O)n1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H16N4O4/c1-10(6-11-2-3-13-14(7-11)25-9-24-13)15-18-4-5-21(15)12-8-19-17(23)20-16(12)22/h2-5,7-8,10H,6,9H2,1H3,(H2,19,20,22,23)
• InChIKey: QJMMRHGDASXDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}pyrimidine-2,4-diol
• IUPAC Traditional name: 5-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}pyrimidine-2,4-diol
• Synonyms: 5-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}pyrimidine-2,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3128395
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1846814
• LogD (pH = 7.4): 2.9735496
• Log P: 3.047206
• Molar Refractivity: 98.997 cm^3
• Polarizability: 34.321014 Å^3
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.13
• LOG S: -2.88
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 4