2-amino-6-(1-ethyl-1H-indol-3-yl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 528738
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c2c(nn(c2)CCO)C)c1)C#N)N
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1cn(c2c1cccc2)CC)C
• InChI: InChI=1S/C22H22N6O/c1-3-27-12-19(15-6-4-5-7-21(15)27)20-10-16(17(11-23)22(24)25-20)18-13-28(8-9-29)26-14(18)2/h4-7,10,12-13,29H,3,8-9H2,1-2H3,(H2,24,25)
• InChIKey: NAWUUWIBMHYPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethylindol-3-yl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-1H-indol-3-yl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.605319
• LogD (pH = 7.4): 2.6058693
• Log P: 2.6058764
• 摩尔折射率: 125.056 cm^3
• 极化性: 45.987232 Å^3
• 极化表面积: 105.68 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: 2
• Log P: 3.46
• LOG S: -5.24
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 5