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

• ChemBase ID: 500837
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: c1(N2CC3N(CC2)CCC3)nc(c2c3c(ccc2)cccc3)cnn1
• Canonical SMILES: C1CN2C(C1)CN(CC2)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N5/c1-2-8-17-15(5-1)6-3-9-18(17)19-13-21-23-20(22-19)25-12-11-24-10-4-7-16(24)14-25/h1-3,5-6,8-9,13,16H,4,7,10-12,14H2
• InChIKey: WXSIOSJTFNCPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.057631478
• LogD (pH = 7.4): 1.7040795
• Log P: 3.1920319
• Molar Refractivity: 101.4359 cm^3
• Polarizability: 40.31193 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -3.24
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2