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

• ChemBase ID: 535512
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: c12nc(cc(c3c[nH]c(=O)nc3)c1cc[nH]2)NCc1cnccc1
• Canonical SMILES: O=c1ncc(c[nH]1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6O/c24-17-21-9-12(10-22-17)14-6-15(23-16-13(14)3-5-19-16)20-8-11-2-1-4-18-7-11/h1-7,9-10H,8H2,(H2,19,20,23)(H,21,22,24)
• InChIKey: NXZBQVQCFHYXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrimidin-2-one
• Synonyms: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938428
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4403643
• LogD (pH = 7.4): 0.8357318
• Log P: 0.84426934
• Molar Refractivity: 91.3761 cm^3
• Polarizability: 34.04562 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.26
• LOG S: -1.31
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4