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

• ChemBase ID: 790906
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2c(cc1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ccc3c(n2)cccc3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H14N4O2/c23-17(24)10-20-16-9-13(12-7-8-19-18(12)22-16)15-6-5-11-3-1-2-4-14(11)21-15/h1-9H,10H2,(H,23,24)(H2,19,20,22)
• InChIKey: VPCZENOBZHDZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.189061
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6404014
• LogD (pH = 7.4): 0.06508226
• Log P: 1.8496488
• Molar Refractivity: 90.2176 cm^3
• Polarizability: 36.912785 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -4.07
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4