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

• ChemBase编号: 548964
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: c1(c(cc(nc1N)c1cc(c(c(c1)OC)OC)OC)c1cscc1)C#N
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nc(N)c(c(c1)c1ccsc1)C#N
• InChI: InChI=1S/C19H17N3O3S/c1-23-16-6-12(7-17(24-2)18(16)25-3)15-8-13(11-4-5-26-10-11)14(9-20)19(21)22-15/h4-8,10H,1-3H3,(H2,21,22)
• InChIKey: KNGOOYNBQHNCNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.246614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3642364
• LogD (pH = 7.4): 3.3649216
• Log P: 3.3649304
• 摩尔折射率: 101.0324 cm^3
• 极化性: 40.512363 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: 3.34
• LOG S: -5.0
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5