2-amino-4-[2-(2-methylphenyl)pyrimidin-5-yl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 724556
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: c1(c(nc(c2c[nH]cc2)cc1c1cnc(nc1)c1c(C)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)c1ccccc1C)c1cc[nH]c1
• InChI: InChI=1S/C21H16N6/c1-13-4-2-3-5-16(13)21-25-11-15(12-26-21)17-8-19(14-6-7-24-10-14)27-20(23)18(17)9-22/h2-8,10-12,24H,1H3,(H2,23,27)
• InChIKey: OQNSVKUAMJLKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.166471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.088093
• LogD (pH = 7.4): 4.088298
• Log P: 4.0883007
• 摩尔折射率: 116.4124 cm^3
• 极化性: 42.381844 Å^3
• 极化表面积: 104.27 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.2
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 3