6-[2-(dimethylamino)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 387044
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C(=O)(c1cnc(c2c(N(C)C)cccc2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1N(C)C)N(C)C
• InChI: InChI=1S/C16H19N3O/c1-18(2)15-8-6-5-7-13(15)14-10-9-12(11-17-14)16(20)19(3)4/h5-11H,1-4H3
• InChIKey: BKIVAMUUVOLRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethylamino)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(dimethylamino)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[2-(dimethylamino)phenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1755185
• LogD (pH = 7.4): 2.1944387
• Log P: 2.1946855
• 摩尔折射率: 81.9657 cm^3
• 极化性: 31.745121 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3