1-(4-methoxyphenyl)-5-methyl-4-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase ID: 510744
• Molecular Formular: C18H18N6O4
• Molecular Mass: 382.37332
• Monoisotopic Mass: 382.13895309
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(CC3C)c3ccc(cc3)OC)c[nH]c1ncn2
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H18N6O4/c1-11-8-23(12-3-5-13(28-2)6-4-12)15(25)9-22(11)16(26)14-7-19-18-20-10-21-24(18)17(14)27/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: AOJLVPNYPKHUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-4-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methyl-4-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• Synonyms: 6-{[4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9389715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.10536805
• LogD (pH = 7.4): 0.10419739
• Log P: 0.1053886
• Molar Refractivity: 100.3017 cm^3
• Polarizability: 36.95821 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -3.01
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3