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

• ChemBase ID: 680059
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: c1(c2nc(cnc2C)C)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1cnc(c(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H18N6/c1-12-10-22-13(2)18(24-12)16-9-17(25-19-15(16)6-8-21-19)23-11-14-5-3-4-7-20-14/h3-10H,11H2,1-2H3,(H2,21,23,25)
• InChIKey: CKBMYTAMUQVQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.6484518
• LogD (pH = 7.4): 1.7365348
• Log P: 1.7377769
• Molar Refractivity: 97.0144 cm^3
• Polarizability: 38.375706 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.816018
• H Acceptors: 5