(2E)-1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 123581
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n12c(nc(n2)C)ncc(c1C)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cnc2n(c1C)nc(n2)C)C
• InChI: InChI=1S/C12H15N5O/c1-8-10(11(18)5-6-16(3)4)7-13-12-14-9(2)15-17(8)12/h5-7H,1-4H3/b6-5+
• InChIKey: KUSTYVQOOCQIGF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-3-(dimethylamino)prop-2-en-1-one
• Synonyms: (E)-1-(2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(dimethylamino)prop-2-en-1-one

Database IDs

• PubChem SID: 162217934
• PubChem CID: 45495414

CALCULATED PROPERTIES

• Acid pKa: 16.722404
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20434289
• LogD (pH = 7.4): 0.82424694
• Log P: 0.8421652
• Molar Refractivity: 82.134 cm^3
• Polarizability: 25.225533 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true