6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase ID: 498355
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1(c2nc(ccc2C#N)C)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: N#Cc1ccc(nc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H16N6/c1-13-4-5-15(10-21)19(25-13)17-9-18(26-20-16(17)6-8-23-20)24-12-14-3-2-7-22-11-14/h2-9,11H,12H2,1H3,(H2,23,24,26)
• InChIKey: XSMAUJGYYSORTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4586844
• LogD (pH = 7.4): 2.5967667
• Log P: 2.5987034
• Molar Refractivity: 100.8236 cm^3
• Polarizability: 39.342426 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.32
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4