2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 619849
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(Nc1nccnc1)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(CC(=O)Nc2cnccn2)C)ccc1OC
• InChI: InChI=1S/C17H22N4O3/c1-21(12-17(22)20-16-11-18-7-8-19-16)9-6-13-4-5-14(23-2)15(10-13)24-3/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,19,20,22)
• InChIKey: OHOOYVKXRZELIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334874
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6876214
• LogD (pH = 7.4): 0.76799923
• Log P: 0.9593591
• Molar Refractivity: 92.6437 cm^3
• Polarizability: 35.035046 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -2.99
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8