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

• ChemBase ID: 534025
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(cc1)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(nn2)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13N5O2/c1-8-2-3-11(19-18-8)10-6-12(16-7-13(20)21)17-14-9(10)4-5-15-14/h2-6H,7H2,1H3,(H,20,21)(H2,15,16,17)
• InChIKey: MTCUOMJFIDJJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.05
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: -0.15

JChem

• Molar Refractivity: 78.5942 cm^3
• Polarizability: 30.239077 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8208976
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8620624
• LogD (pH = 7.4): -2.4201837
• Log P: -0.4118165