2-(dimethylamino)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 490254
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(C(=O)N(Cc2nccnc2)C)c(N(C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N(C)C)Cc1cnccn1
• InChI: InChI=1S/C15H18N4O/c1-18(2)14-7-5-4-6-13(14)15(20)19(3)11-12-10-16-8-9-17-12/h4-10H,11H2,1-3H3
• InChIKey: WEJIIRLMOIUEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
• 别名: 2-(dimethylamino)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74954605
• LogD (pH = 7.4): 0.74987805
• Log P: 0.7498823
• 摩尔折射率: 79.135 cm^3
• 极化性: 29.463627 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4