2-(3-cyano-5,6-dimethylpyridin-2-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 863295
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(c1c(c2nc(c(cc2C#N)C)C)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccccc1C(=O)N(C(C)C)C(C)C)C
• InChI: InChI=1S/C21H25N3O/c1-13(2)24(14(3)4)21(25)19-10-8-7-9-18(19)20-17(12-22)11-15(5)16(6)23-20/h7-11,13-14H,1-6H3
• InChIKey: ZZEYZPUBJPYBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-5,6-dimethylpyridin-2-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(3-cyano-5,6-dimethylpyridin-2-yl)-N,N-diisopropylbenzamide
• 别名: 2-(3-cyano-5,6-dimethylpyridin-2-yl)-N,N-diisopropylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.134253
• LogD (pH = 7.4): 4.1342945
• Log P: 4.134295
• 摩尔折射率: 101.2262 cm^3
• 极化性: 39.66497 Å^3
• 极化表面积: 56.99 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: 0
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4