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

• ChemBase ID: 702071
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c12nc(cc(c3nc(nc(c3)C)N)c1cc[nH]2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2cc(C)nc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H14N6O2/c1-7-4-10(19-14(15)18-7)9-5-11(17-6-12(21)22)20-13-8(9)2-3-16-13/h2-5H,6H2,1H3,(H,21,22)(H2,15,18,19)(H2,16,17,20)
• InChIKey: OKPVHYVEUGHDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5485215
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.91286254
• LogD (pH = 7.4): -2.3513935
• Log P: -0.6944276
• Molar Refractivity: 82.1985 cm^3
• Polarizability: 31.374905 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.4
• LOG S: -1.32
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4