2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 357623
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1c1cc(nc(c1C#N)N)c1cc[nH]c1)OC
• InChI: InChI=1S/C19H18N4O2S/c1-24-16-8-18(26-3)17(25-2)7-13(16)12-6-15(11-4-5-22-10-11)23-19(21)14(12)9-20/h4-8,10,22H,1-3H3,(H2,21,23)
• InChIKey: OUDAGLDWLFVDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2,5-dimethoxy-4-(methylthio)phenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.16697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4499967
• LogD (pH = 7.4): 3.4502575
• Log P: 3.4502609
• 摩尔折射率: 104.9811 cm^3
• 极化性: 41.968285 Å^3
• 极化表面积: 96.95 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: 3.16
• LOG S: -4.83
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5