1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 584273
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C
• Canonical SMILES: Cc1nc2ncnn2c(c1)N1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H20N6O2/c1-13-10-17(25-19(22-13)20-12-21-25)23-6-8-24(9-7-23)18(26)16-11-14-4-2-3-5-15(14)27-16/h2-5,10,12,16H,6-9,11H2,1H3
• InChIKey: LWQHLLJVVKMLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 7-[4-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)piperazin-1-yl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671893
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3840078
• LogD (pH = 7.4): 1.3840197
• Log P: 1.38402
• Molar Refractivity: 111.2166 cm^3
• Polarizability: 37.359417 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.39
• LOG S: -2.19
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2