2-({4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 352102
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(c2c(N3CCCC3)nccn2)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2nccnc2N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N6O2/c24-14(25)10-21-13-9-12(11-3-4-19-16(11)22-13)15-17(20-6-5-18-15)23-7-1-2-8-23/h3-6,9H,1-2,7-8,10H2,(H,24,25)(H2,19,21,22)
• InChIKey: DSVMGJCRCYSHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: {[4-(3-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5794036
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.30574313
• LogD (pH = 7.4): -1.7899805
• Log P: 0.2925934
• Molar Refractivity: 94.2656 cm^3
• Polarizability: 36.244392 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -2.37
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5