5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 775143
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C12H10N4O2/c1-16-5-3-8-7(2-4-13-10(8)16)9-6-14-12(18)15-11(9)17/h2-6H,1H3,(H2,14,15,17,18)
• InChIKey: NQJQSYMSLFUFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28263113
• LogD (pH = 7.4): 0.28247827
• Log P: 0.2850245
• Molar Refractivity: 64.2003 cm^3
• Polarizability: 24.635475 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.24
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 1