2-amino-4-(4-methoxy-2-methylphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 430511
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c(c2c(cc(cc2)OC)C)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: COc1ccc(c(c1)C)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C18H16N4O/c1-11-8-12(23-2)5-6-13(11)14-9-17(16-4-3-7-21-16)22-18(20)15(14)10-19/h3-9,21H,1-2H3,(H2,20,22)
• InChIKey: ZGCCGIDQUXXMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.412043
• LogD (pH = 7.4): 3.4131238
• Log P: 3.4131377
• 摩尔折射率: 90.6777 cm^3
• 极化性: 36.35597 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.74
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 3