4,6-dimethoxy-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine

• ChemBase ID: 570818
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(nc(cc(n1)OC)OC)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: COc1cc(OC)nc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H14N4O2/c1-18-7-5-10-9(4-6-15-14(10)18)13-16-11(19-2)8-12(17-13)20-3/h4-8H,1-3H3
• InChIKey: PLLAZBPNYOOKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• Synonyms: 4-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7326784
• LogD (pH = 7.4): 2.733552
• Log P: 2.7335632
• Molar Refractivity: 85.4657 cm^3
• Polarizability: 29.27151 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.1
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3