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

• ChemBase编号: 321821
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c2c(nn(c2)CCO)C)c1)C#N)N
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1c(C)n(c2c1cccc2)C)C
• InChI: InChI=1S/C22H22N6O/c1-13-18(12-28(26-13)8-9-29)16-10-19(25-22(24)17(16)11-23)21-14(2)27(3)20-7-5-4-6-15(20)21/h4-7,10,12,29H,8-9H2,1-3H3,(H2,24,25)
• InChIKey: SESWIZOOXBNKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,2-dimethylindol-3-yl)-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,2-dimethyl-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): 2.4481094
• LogD (pH = 7.4): 2.4486232
• Log P: 2.4486299
• 摩尔折射率: 125.4571 cm^3
• 极化性: 45.903896 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.18
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 4