2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 581847
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCc1nccnc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1cnccn1)C
• InChI: InChI=1S/C17H22N4O/c1-13-4-6-14(7-5-13)16(21(2)3)17(22)20-9-8-15-12-18-10-11-19-15/h4-7,10-12,16H,8-9H2,1-3H3,(H,20,22)
• InChIKey: ZCOBLPWDVLFCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-(2-pyrazin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.103122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73342687
• LogD (pH = 7.4): 0.85115933
• Log P: 1.14235
• 摩尔折射率: 86.6667 cm^3
• 极化性: 33.67373 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6