3-{8-carbamoyl-2,4-dimethylimidazo[1,5-a]pyrimidin-3-yl}propanoic acid

• ChemBase ID: 252527
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c12n(c(c(c(n2)C)CCC(=O)O)C)cnc1C(=O)N
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)cnc2C(=O)N
• InChI: InChI=1S/C12H14N4O3/c1-6-8(3-4-9(17)18)7(2)16-5-14-10(11(13)19)12(16)15-6/h5H,3-4H2,1-2H3,(H2,13,19)(H,17,18)
• InChIKey: OKVFALMJBXGGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-carbamoyl-2,4-dimethylimidazo[1,5-a]pyrimidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{8-carbamoyl-2,4-dimethylimidazo[1,5-a]pyrimidin-3-yl}propanoic acid
• Synonyms: 3-[8-(aminocarbonyl)-2,4-dimethylimidazo[1,5-a]pyrimidin-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD08444377
• PubChem SID: 164308437
• PubChem CID: 16227268

CALCULATED PROPERTIES

• Acid pKa: 3.7583969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.538721
• LogD (pH = 7.4): -4.073266
• Log P: -0.78906566
• Molar Refractivity: 68.4886 cm^3
• Polarizability: 24.921074 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%