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

• ChemBase编号: 512235
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)c1c(c(nc(c1)c1c[nH]cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1C)c1cccnc1)C)c1c[nH]cc1
• InChI: InChI=1S/C21H18N6/c1-13-8-17(14(2)27(13)16-4-3-6-24-12-16)18-9-20(15-5-7-25-11-15)26-21(23)19(18)10-22/h3-9,11-12,25H,1-2H3,(H2,23,26)
• InChIKey: ZGPJIOSCJSZILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.168406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0839934
• LogD (pH = 7.4): 3.2770295
• Log P: 3.2803552
• 摩尔折射率: 117.1907 cm^3
• 极化性: 42.733017 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: 3.45
• LOG S: -5.0
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3