5-(2,6-dimethoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine

• ChemBase ID: 828907
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1CC2N(CC1)CCC2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCN2C(C1)CCC2)OC
• InChI: InChI=1S/C18H23N5O2/c1-24-15-6-3-7-16(25-2)17(15)14-11-19-21-18(20-14)23-10-9-22-8-4-5-13(22)12-23/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3
• InChIKey: ZHHUOURYXBIKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-1,2,4-triazine
• Synonyms: 2-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2449298
• LogD (pH = 7.4): 0.40302786
• Log P: 1.8872126
• Molar Refractivity: 97.9121 cm^3
• Polarizability: 37.751328 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -2.03
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 2