5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 770660
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H11N5O2/c1-13-9-4-7(6-2-3-14-10(6)16-9)8-5-15-12(19)17-11(8)18/h2-5H,1H3,(H2,13,14,16)(H2,15,17,18,19)
• InChIKey: BQIZYICCAWECSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630306
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.00715073
• LogD (pH = 7.4): 0.12429002
• Log P: 0.12858407
• Molar Refractivity: 69.8109 cm^3
• Polarizability: 25.86332 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.61
• LOG S: -1.6
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 2