2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 723863
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(c(cc1)OCC)OC)C#N
• Canonical SMILES: CCOc1ccc(cc1OC)c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C20H20N4O2/c1-4-26-18-6-5-13(9-19(18)25-3)15-10-17(14-7-8-24(2)12-14)23-20(22)16(15)11-21/h5-10,12H,4H2,1-3H3,(H2,22,23)
• InChIKey: HNWAPTWSSWSSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.247444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4017003
• LogD (pH = 7.4): 3.4025173
• Log P: 3.4025278
• 摩尔折射率: 101.8675 cm^3
• 极化性: 40.688828 Å^3
• 极化表面积: 86.09 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: 1
• Log P: 3.63
• LOG S: -5.11
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 5