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

• ChemBase ID: 517205
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C2CC2)ncn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ncnc(c2)C2CC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N5O2/c22-15(23)7-18-14-5-11(10-3-4-17-16(10)21-14)13-6-12(9-1-2-9)19-8-20-13/h3-6,8-9H,1-2,7H2,(H,22,23)(H2,17,18,21)
• InChIKey: XKWCHOAFXYMYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7039485
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07979252
• LogD (pH = 7.4): -1.4087716
• Log P: 0.48696232
• Molar Refractivity: 84.9513 cm^3
• Polarizability: 33.184303 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.88
• LOG S: -1.81
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5