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

• ChemBase ID: 424041
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: c12nc(cc(c1cc[nH]2)c1nccnc1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1cnccn1
• InChI: InChI=1S/C17H14N6/c1-2-12(9-18-4-1)10-22-16-8-14(15-11-19-6-7-20-15)13-3-5-21-17(13)23-16/h1-9,11H,10H2,(H2,21,22,23)
• InChIKey: IKICUDWKBDIWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -1.04
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.245796
• LogD (pH = 7.4): 1.3915122
• Log P: 1.3935646
• Molar Refractivity: 88.3536 cm^3
• Polarizability: 34.842445 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.819446
• H Acceptors: 5