2-[(dimethylcarbamoyl)amino]-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 716437
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C(=O)(NCC(=O)NCCCc1ccncc1)N(C)C
• Canonical SMILES: O=C(CNC(=O)N(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C13H20N4O2/c1-17(2)13(19)16-10-12(18)15-7-3-4-11-5-8-14-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: LGXWSVKRHJZGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-(3-pyridin-4-ylpropyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.689715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67475855
• LogD (pH = 7.4): -0.5598017
• Log P: -0.5580583
• 摩尔折射率: 72.4479 cm^3
• 极化性: 27.73404 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -0.97
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6