2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 460356
• 分子式: C21H17N5
• 平均质量: 339.39318
• 单一同位素质量: 339.14839557
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c1)c1ccncc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C21H17N5/c1-2-26-13-18(15-5-3-4-6-20(15)26)19-11-16(14-7-9-24-10-8-14)17(12-22)21(23)25-19/h3-11,13H,2H2,1H3,(H2,23,25)
• InChIKey: DNPXNIHYWLRPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethylindol-3-yl)-4-(pyridin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4,4'-bipyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.210224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4808216
• LogD (pH = 7.4): 3.5185676
• Log P: 3.5190759
• 摩尔折射率: 103.1119 cm^3
• 极化性: 42.408096 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 4.09
• LOG S: -5.43
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3