2-(dimethylamino)-2-(3-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 730974
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(C(=O)NCc2ncc(nc2)C)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H22N4O/c1-12-6-5-7-14(8-12)16(21(3)4)17(22)20-11-15-10-18-13(2)9-19-15/h5-10,16H,11H2,1-4H3,(H,20,22)
• InChIKey: SAQQXDYBISMBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.35226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8194376
• LogD (pH = 7.4): 0.7553469
• Log P: 1.0367074
• 摩尔折射率: 86.5588 cm^3
• 极化性: 33.59548 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5