5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 774566
• Molecular Formular: C17H14N6O2
• Molecular Mass: 334.33206
• Monoisotopic Mass: 334.11782372
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6O2/c24-16-13(9-21-17(25)23-16)12-7-14(22-15-11(12)4-6-19-15)20-8-10-3-1-2-5-18-10/h1-7,9H,8H2,(H2,19,20,22)(H2,21,23,24,25)
• InChIKey: PZAZQZRAGPFFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630303
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.612027
• LogD (pH = 7.4): 0.7128524
• Log P: 0.71685666
• Molar Refractivity: 91.7444 cm^3
• Polarizability: 34.540073 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.66
• LOG S: -0.9
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 4