2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase ID: 820445
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(cc(cc1C)CNC(Cc1nccnc1)C)C)OC(=O)C
• Canonical SMILES: CC(Cc1cnccn1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-7-16(8-13(2)18(12)23-15(4)22)10-21-14(3)9-17-11-19-5-6-20-17/h5-8,11,14,21H,9-10H2,1-4H3
• InChIKey: PWGVMSLBZGATIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC Traditional name: 2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• Synonyms: 2,6-dimethyl-4-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}phenyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9701145
• LogD (pH = 7.4): 0.18739048
• Log P: 2.1898863
• Molar Refractivity: 89.4156 cm^3
• Polarizability: 34.897247 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -2.02
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7