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

• ChemBase编号: 605553
• 分子式: C17H12N6
• 平均质量: 300.31738
• 单一同位素质量: 300.11234441
• SMILES: c1(c2nc(c(c(c2)c2nc[nH]c2)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]cn1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H12N6/c18-6-12-11(16-8-20-9-22-16)5-15(23-17(12)19)13-7-21-14-4-2-1-3-10(13)14/h1-5,7-9,21H,(H2,19,23)(H,20,22)
• InChIKey: YGASPZMNPRUMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105942
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9865835
• LogD (pH = 7.4): 2.4124248
• Log P: 2.4236445
• 摩尔折射率: 88.2063 cm^3
• 极化性: 36.45548 Å^3
• 极化表面积: 107.17 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: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -4.31
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 2