2-({4-[2-(propan-2-yl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 667937
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1([nH]c(nc1)C(C)C)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2cnc([nH]2)C(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5O2/c1-8(2)14-18-6-11(19-14)10-5-12(17-7-13(21)22)20-15-9(10)3-4-16-15/h3-6,8H,7H2,1-2H3,(H,18,19)(H,21,22)(H2,16,17,20)
• InChIKey: VLYDSULIXQYYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(propan-2-yl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: {[4-(2-isopropyl-3H-imidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• Synonyms: N-[4-(2-isopropyl-1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9175646
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.02919402
• LogD (pH = 7.4): -0.4467206
• Log P: 0.11618913
• Molar Refractivity: 83.1427 cm^3
• Polarizability: 32.504257 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.46
• LOG S: -2.23
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5