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

• ChemBase ID: 760332
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c([nH]cc2)ncc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C12H10N4O2/c1-6-9(11(17)16-12(18)15-6)7-2-4-13-10-8(7)3-5-14-10/h2-5H,1H3,(H,13,14)(H2,15,16,17,18)
• InChIKey: RXSMAYJXTNJABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.26038793
• LogD (pH = 7.4): 0.26203507
• Log P: 0.26342112
• Molar Refractivity: 65.1227 cm^3
• Polarizability: 24.714052 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.68
• LOG S: -2.4
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 1