2-amino-4-(6-methoxy-1-methyl-1H-indol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 623161
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c2c(c(nc(c2)c2c[nH]cc2)N)C#N)cn(c2c1ccc(c2)OC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c2c1ccc(c2)OC)C)c1c[nH]cc1
• InChI: InChI=1S/C20H17N5O/c1-25-11-17(14-4-3-13(26-2)7-19(14)25)15-8-18(12-5-6-23-10-12)24-20(22)16(15)9-21/h3-8,10-11,23H,1-2H3,(H2,22,24)
• InChIKey: LBODXGPVEHJOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-methoxy-1-methyl-1H-indol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methoxy-1-methylindol-3-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(6-methoxy-1-methyl-1H-indol-3-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.167835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.301822
• LogD (pH = 7.4): 3.3021488
• Log P: 3.302153
• 摩尔折射率: 101.7422 cm^3
• 极化性: 41.611603 Å^3
• 极化表面积: 92.65 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: 3.39
• LOG S: -4.86
• 极化表面积: 92.65 Å^2
• 可自由旋转的化学键: 3