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

• ChemBase ID: 506883
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(nc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OC(=O)CNc1cc(c2cncc(n2)C(=O)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N6O3/c25-16(26)10-21-15-7-12(11-3-4-20-17(11)23-15)13-8-19-9-14(22-13)18(27)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,25,26)(H2,20,21,23)
• InChIKey: FUCQNNMEHOXVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5469556
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.350208
• LogD (pH = 7.4): -2.8218412
• Log P: -0.7337073
• Molar Refractivity: 98.0233 cm^3
• Polarizability: 37.965725 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.33
• LOG S: -2.9
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5