2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 584747
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)N(C)C
• Canonical SMILES: CN(CC(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C12H20N4O/c1-15(2)9-11(17)14-8-10-6-5-7-13-12(10)16(3)4/h5-7H,8-9H2,1-4H3,(H,14,17)
• InChIKey: SUFIEOPLGFVAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(dimethylamino)-3-pyridinyl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.361262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4443362
• LogD (pH = 7.4): -0.08903332
• Log P: 0.2941883
• 摩尔折射率: 69.9894 cm^3
• 极化性: 26.189955 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.06
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3