4-(3,6-dimethylpyrazin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 347214
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c1(c2nc(cnc2C)C)c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: Cc1cnc(c(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H18N6/c1-12-10-22-13(2)18(24-12)16-9-17(25-19-15(16)5-8-21-19)23-11-14-3-6-20-7-4-14/h3-10H,11H2,1-2H3,(H2,21,23,25)
• InChIKey: CSQZXWJKRUVWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dimethylpyrazin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-(3,6-dimethylpyrazin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-(3,6-dimethylpyrazin-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.374596 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Acid pKa: 14.816439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4591924
• LogD (pH = 7.4): 1.6534591
• Log P: 1.656305
• Molar Refractivity: 97.5366 cm^3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.03