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

• ChemBase ID: 497261
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c1(c2c(N3CCCC3)nccn2)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: c1ccc(nc1)CNc1nc2[nH]ccc2c(c1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C21H21N7/c1-2-7-22-15(5-1)14-26-18-13-17(16-6-8-24-20(16)27-18)19-21(25-10-9-23-19)28-11-3-4-12-28/h1-2,5-10,13H,3-4,11-12,14H2,(H2,24,26,27)
• InChIKey: MVNXAZZRQXGSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5117838
• LogD (pH = 7.4): 2.5823622
• Log P: 2.5833354
• Molar Refractivity: 110.1145 cm^3
• Polarizability: 42.610596 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -2.57
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 5