2-{4-[6-(aminomethyl)pyridin-3-yl]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 378545
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C(=O)(N(C)C)Cc1ccc(c2cnc(cc2)CN)cc1
• Canonical SMILES: NCc1ccc(cn1)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C16H19N3O/c1-19(2)16(20)9-12-3-5-13(6-4-12)14-7-8-15(10-17)18-11-14/h3-8,11H,9-10,17H2,1-2H3
• InChIKey: SIODKSNNPPITEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(aminomethyl)pyridin-3-yl]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[6-(aminomethyl)pyridin-3-yl]phenyl}-N,N-dimethylacetamide
• 别名: 2-{4-[6-(aminomethyl)pyridin-3-yl]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8382772
• LogD (pH = 7.4): -0.25917402
• Log P: 0.8881969
• 摩尔折射率: 79.9117 cm^3
• 极化性: 32.362953 Å^3
• 极化表面积: 59.22 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: 1
• Log P: 0.3
• LOG S: -2.73
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4