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

• ChemBase编号: 822589
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: c1(c2c[nH]c3c2cccc3)c(c(nc(c2cn(cc2)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c2c1cccc2)c1ccn(c1)C
• InChI: InChI=1S/C19H15N5/c1-24-7-6-12(11-24)18-8-14(15(9-20)19(21)23-18)16-10-22-17-5-3-2-4-13(16)17/h2-8,10-11,22H,1H3,(H2,21,23)
• InChIKey: VYELSSACVYIVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4594994
• LogD (pH = 7.4): 3.4598203
• Log P: 3.4598243
• 摩尔折射率: 95.279 cm^3
• 极化性: 39.161404 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.77
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 2