2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 604557
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(c(cc(nc1N)c1sccc1)c1cc(c(cc1)OCC)CO)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1cc(nc(c1C#N)N)c1cccs1
• InChI: InChI=1S/C19H17N3O2S/c1-2-24-17-6-5-12(8-13(17)11-23)14-9-16(18-4-3-7-25-18)22-19(21)15(14)10-20/h3-9,23H,2,11H2,1H3,(H2,21,22)
• InChIKey: JORZQUNKXWWHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(thiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.620741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.266286
• LogD (pH = 7.4): 3.2664351
• Log P: 3.266437
• 摩尔折射率: 99.4546 cm^3
• 极化性: 39.79414 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.12
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 5