2-amino-6-(1H-pyrrol-2-yl)-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 583758
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(c(nc(c1)c1[nH]ccc1)N)C#N)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1cc(nc(c1C#N)N)c1[nH]ccc1)OC
• InChI: InChI=1S/C19H18N4O3/c1-24-16-9-18(26-3)17(25-2)8-12(16)11-7-15(14-5-4-6-22-14)23-19(21)13(11)10-20/h4-9,22H,1-3H3,(H2,21,23)
• InChIKey: LIPWQVJTNYXIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1H-pyrrol-2-yl)-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1H-pyrrol-2-yl)-4-(2,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1H-pyrrol-2-yl)-4-(2,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.423503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5840516
• LogD (pH = 7.4): 2.5843697
• Log P: 2.5843737
• 摩尔折射率: 98.5629 cm^3
• 极化性: 39.57135 Å^3
• 极化表面积: 106.18 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: 2
• Log P: 2.39
• LOG S: -4.06
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 5