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

• ChemBase编号: 560354
• 分子式: C20H15N5
• 平均质量: 325.3666
• 单一同位素质量: 325.13274551
• SMILES: c1(c(c2cc3n(ccc3cc2)C)cc(nc1N)c1ncccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)n(C)cc2)c1ccccn1
• InChI: InChI=1S/C20H15N5/c1-25-9-7-13-5-6-14(10-19(13)25)15-11-18(17-4-2-3-8-23-17)24-20(22)16(15)12-21/h2-11H,1H3,(H2,22,24)
• InChIKey: XATKUSILKAZUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-1H-indol-6-yl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-methylindol-6-yl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(1-methyl-1H-indol-6-yl)-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.034113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5469706
• LogD (pH = 7.4): 3.5481038
• Log P: 3.548118
• 摩尔折射率: 97.9913 cm^3
• 极化性: 40.563625 Å^3
• 极化表面积: 80.52 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: 1
• Log P: 3.6
• LOG S: -4.91
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2