3-{4,6,11,13-tetramethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl}propanoic acid

• ChemBase ID: 122023
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12n(nc3c1c(cc(n3)C)C)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc1c2c(C)cc(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-8-7-9(2)17-15-14(8)16-18-10(3)12(5-6-13(21)22)11(4)20(16)19-15/h7H,5-6H2,1-4H3,(H,21,22)
• InChIKey: PAEXVKXIWPEPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4,6,11,13-tetramethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-5-yl}propanoic acid
• IUPAC Traditional name: 3-{4,6,11,13-tetramethyl-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8,10,12-hexaen-5-yl}propanoic acid
• Synonyms: 3-(2,4,8,10-tetramethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162216376
• PubChem CID: 893031

CALCULATED PROPERTIES

• Acid pKa: 3.946892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6331139
• LogD (pH = 7.4): -0.9950771
• Log P: 2.193672
• Molar Refractivity: 94.5502 cm^3
• Polarizability: 31.43888 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true