4,5,6-trimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 464926
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(nc(c(c(c1C#N)C)C)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nc(C)c(c(c1C#N)C)C
• InChI: InChI=1S/C18H20N2O3/c1-10-11(2)14(9-19)17(20-12(10)3)13-7-15(21-4)18(23-6)16(8-13)22-5/h7-8H,1-6H3
• InChIKey: FWTYODWZIRLDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 4,5,6-trimethyl-2-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 4,5,6-trimethyl-2-(3,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3283832
• LogD (pH = 7.4): 3.3299248
• Log P: 3.3299444
• 摩尔折射率: 88.4504 cm^3
• 极化性: 35.063175 Å^3
• 极化表面积: 64.37 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.01
• 极化表面积: 64.37 Å^2
• 可自由旋转的化学键: 4