2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 389854
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c2c(nc[nH]2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C20H18N6/c1-3-26-10-16(13-6-4-5-7-18(13)26)17-8-14(15(9-21)20(22)25-17)19-12(2)23-11-24-19/h4-8,10-11H,3H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: QRXVOYKFINHFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(4-methyl-1H-imidazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethylindol-3-yl)-4-(5-methyl-3H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-(4-methyl-1H-imidazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.180904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0694036
• LogD (pH = 7.4): 2.6474795
• Log P: 2.6696496
• 摩尔折射率: 102.6926 cm^3
• 极化性: 41.8154 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: 4.5
• LOG S: -5.8
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3