4-(3-cyano-4,6-dimethylpyridin-2-yl)-N,N-dimethylbenzamide

• ChemBase编号: 705152
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c(nc(cc1C)C)c1ccc(C(=O)N(C)C)cc1)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H17N3O/c1-11-9-12(2)19-16(15(11)10-18)13-5-7-14(8-6-13)17(21)20(3)4/h5-9H,1-4H3
• InChIKey: HVISGSCDXRUGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyano-4,6-dimethylpyridin-2-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(3-cyano-4,6-dimethylpyridin-2-yl)-N,N-dimethylbenzamide
• 别名: 4-(3-cyano-4,6-dimethylpyridin-2-yl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5869117
• LogD (pH = 7.4): 2.5875216
• Log P: 2.5875292
• 摩尔折射率: 82.8914 cm^3
• 极化性: 32.277557 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.57
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2