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

• ChemBase编号: 763111
• 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)c2[nH]ccc2)N)C#N)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c2c(c1C)cc(cc2)OC)c1ccc[nH]1
• InChI: InChI=1S/C20H17N5O/c1-11-13-8-12(26-2)5-6-16(13)24-19(11)14-9-18(17-4-3-7-23-17)25-20(22)15(14)10-21/h3-9,23-24H,1-2H3,(H2,22,25)
• InChIKey: FIUDHCAUDUNTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4305413
• LogD (pH = 7.4): 3.4318836
• Log P: 3.4319007
• 摩尔折射率: 101.6417 cm^3
• 极化性: 41.595356 Å^3
• 极化表面积: 103.51 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: 3
• Log P: 3.76
• LOG S: -5.18
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 3