methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate

• ChemBase ID: 846679
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c(nccn1)N(C)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1nccnc1N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(2)16-17(20-9-8-19-16)23-12-10-22(11-13-23)15-6-4-14(5-7-15)18(24)25-3/h4-9H,10-13H2,1-3H3
• InChIKey: IJADNDJMSRRZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[3-(dimethylamino)pyrazin-2-yl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[3-(dimethylamino)-2-pyrazinyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6840255
• LogD (pH = 7.4): 2.684613
• Log P: 2.6846204
• Molar Refractivity: 99.8023 cm^3
• Polarizability: 36.298454 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.2
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5