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

• ChemBase ID: 506544
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NCC(=O)O
• Canonical SMILES: COc1nc(N)nc(c1)c1cc(NCC(=O)O)nc2c1cc[nH]2
• InChI: InChI=1S/C14H14N6O3/c1-23-11-5-9(18-14(15)20-11)8-4-10(17-6-12(21)22)19-13-7(8)2-3-16-13/h2-5H,6H2,1H3,(H,21,22)(H2,15,18,20)(H2,16,17,19)
• InChIKey: HTFKOJDJJMFCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9682364
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.71632755
• LogD (pH = 7.4): -2.1206362
• Log P: -0.34596464
• Molar Refractivity: 84.3837 cm^3
• Polarizability: 32.150436 Å^3
• Polar Surface Area: 139.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.61
• LOG S: -1.62
• Polar Surface Area: 139.04 Å^2
• Rotatable Bonds: 5