2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 222645
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-10-7-11(2)20-17(19-10)21-15(16(22)23)8-12-9-18-14-6-4-3-5-13(12)14/h3-7,9,15,18H,8H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: QPCKCGHQVGCMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164278555
• PubChem CID: 42649056

CALCULATED PROPERTIES

• Acid pKa: 3.8712976
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6484741
• LogD (pH = 7.4): -0.8619516
• Log P: 0.8975885
• Molar Refractivity: 88.3291 cm^3
• Polarizability: 34.03183 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds