2-amino-6-[1-(2-methoxyethyl)-1H-indol-3-yl]-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 774078
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(cn(c2c1cccc2)CCOC)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: COCCn1cc(c2c1cccc2)c1nc(N)c(c(c1)c1cccnc1)C#N
• InChI: InChI=1S/C22H19N5O/c1-28-10-9-27-14-19(16-6-2-3-7-21(16)27)20-11-17(15-5-4-8-25-13-15)18(12-23)22(24)26-20/h2-8,11,13-14H,9-10H2,1H3,(H2,24,26)
• InChIKey: VIBUVAWFLQJJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.167105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0715415
• LogD (pH = 7.4): 3.1147063
• Log P: 3.1152923
• 摩尔折射率: 109.4068 cm^3
• 极化性: 44.879337 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.16
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5