4-(1-benzofuran-2-yl)-6-methoxypyrimidin-2-amine

• ChemBase ID: 580489
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1(oc2c(c1)cccc2)c1nc(nc(c1)OC)N
• Canonical SMILES: COc1nc(N)nc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H11N3O2/c1-17-12-7-9(15-13(14)16-12)11-6-8-4-2-3-5-10(8)18-11/h2-7H,1H3,(H2,14,15,16)
• InChIKey: BFSFSQJXSFLBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6-methoxypyrimidin-2-amine
• Synonyms: 4-(1-benzofuran-2-yl)-6-methoxy-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.447869
• LogD (pH = 7.4): 2.448573
• Log P: 2.448582
• Molar Refractivity: 67.6282 cm^3
• Polarizability: 27.558115 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.95
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2