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

• ChemBase编号: 619849
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6876214
• LogD (pH = 7.4): 0.76799923
• Log P: 0.9593591
• 摩尔折射率: 92.6437 cm^3
• 极化性: 35.035046 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.99
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8