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

• ChemBase编号: 477989
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c1(c2c(c(nc(c2)c2c[nH]cc2)N)C#N)n(c(cc1)C)c1cnccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(n1c1cccnc1)C)c1c[nH]cc1
• InChI: InChI=1S/C20H16N6/c1-13-4-5-19(26(13)15-3-2-7-23-12-15)16-9-18(14-6-8-24-11-14)25-20(22)17(16)10-21/h2-9,11-12,24H,1H3,(H2,22,25)
• InChIKey: IQCNIXIBOHFXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.162832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8116145
• LogD (pH = 7.4): 2.9976332
• Log P: 3.000795
• 摩尔折射率: 111.9185 cm^3
• 极化性: 40.960323 Å^3
• 极化表面积: 96.31 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: 3.14
• LOG S: -4.63
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3