2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(indolizin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 536865
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(cn2c(c1)cccc2)c1nc(c(c(c2cn(nc2)CC)c1)C#N)N
• Canonical SMILES: CCn1ncc(c1)c1cc(nc(c1C#N)N)c1cc2n(c1)cccc2
• InChI: InChI=1S/C19H16N6/c1-2-25-12-14(10-22-25)16-8-18(23-19(21)17(16)9-20)13-7-15-5-3-4-6-24(15)11-13/h3-8,10-12H,2H2,1H3,(H2,21,23)
• InChIKey: WJIOCPMEVBJNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(indolizin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-6-(indolizin-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-indolizin-2-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.136023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4784796
• LogD (pH = 7.4): 2.4786816
• Log P: 2.4786842
• 摩尔折射率: 110.2717 cm^3
• 极化性: 39.33474 Å^3
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.92
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 3