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

• ChemBase ID: 426843
• Molecular Formular: C13H13N7O2
• Molecular Mass: 299.28802
• Monoisotopic Mass: 299.11307269
• SMILES: c12nc(cc(c3nc(nc(c3)N)N)c1cc[nH]2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C13H13N7O2/c14-9-4-8(18-13(15)19-9)7-3-10(17-5-11(21)22)20-12-6(7)1-2-16-12/h1-4H,5H2,(H,21,22)(H2,16,17,20)(H4,14,15,18,19)
• InChIKey: TVZGHBLCMIFGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6149156
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.7013913
• LogD (pH = 7.4): -2.2534401
• Log P: -1.6954738
• Molar Refractivity: 82.6209 cm^3
• Polarizability: 30.758472 Å^3
• Polar Surface Area: 155.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 5
• Log P: -0.76
• LOG S: -1.65
• Polar Surface Area: 155.83 Å^2
• Rotatable Bonds: 4