2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 369335
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(ccn1C)c(c1nc(C(=O)N3CCCCC3)cnc1)ccn2
• Canonical SMILES: O=C(c1cncc(n1)c1ccnc2c1ccn2C)N1CCCCC1
• InChI: InChI=1S/C18H19N5O/c1-22-10-6-14-13(5-7-20-17(14)22)15-11-19-12-16(21-15)18(24)23-8-3-2-4-9-23/h5-7,10-12H,2-4,8-9H2,1H3
• InChIKey: LCOMDSVLZIRIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 1-methyl-4-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5759513
• LogD (pH = 7.4): 1.5773947
• Log P: 1.5774132
• Molar Refractivity: 90.9291 cm^3
• Polarizability: 36.2292 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.33
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2