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

• ChemBase编号: 628983
• 分子式: C21H17F2N3O3
• 平均质量: 397.3747864
• 单一同位素质量: 397.12379786
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)cc(nc1N)c1cc(c(cc1)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)OC)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H17F2N3O3/c1-27-18-7-12(8-19(28-2)20(18)29-3)13-9-17(26-21(25)14(13)10-24)11-4-5-15(22)16(23)6-11/h4-9H,1-3H3,(H2,25,26)
• InChIKey: VLOBJHZCIHTIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.274666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8687863
• LogD (pH = 7.4): 3.8698783
• Log P: 3.8698924
• 摩尔折射率: 104.3594 cm^3
• 极化性: 41.160892 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: 3.53
• LOG S: -5.38
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5