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

• ChemBase编号: 387853
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(cc(nc1N)c1cnc(cc1)OC)c1cc(c(cc1)OCC)CO)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1cc(nc(c1C#N)N)c1ccc(nc1)OC
• InChI: InChI=1S/C21H20N4O3/c1-3-28-19-6-4-13(8-15(19)12-26)16-9-18(25-21(23)17(16)10-22)14-5-7-20(27-2)24-11-14/h4-9,11,26H,3,12H2,1-2H3,(H2,23,25)
• InChIKey: IUWQCZYRNYZEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.621019
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.707299
• LogD (pH = 7.4): 2.708389
• Log P: 2.7084029
• 摩尔折射率: 107.1845 cm^3
• 极化性: 42.754215 Å^3
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.76
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 6