2-amino-6-tert-butyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 842543
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)cc(nc1N)C(C)(C)C)C#N
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(nc(c1C#N)N)C(C)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2,3)16-9-12(13(10-20)18(21)22-16)11-7-14(23-4)17(25-6)15(8-11)24-5/h7-9H,1-6H3,(H2,21,22)
• InChIKey: KYFHMXCZGVOYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4744632
• LogD (pH = 7.4): 3.4822195
• Log P: 3.4823194
• 摩尔折射率: 97.4563 cm^3
• 极化性: 38.194466 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5