2-amino-4-(6-ethoxypyridin-3-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 567760
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(cc1)OCC)C#N)N
• Canonical SMILES: CCOc1ccc(cn1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H20N6O/c1-5-26-17-7-6-13(10-22-17)14-8-16(23-19(21)15(14)9-20)18-11(2)24-25(4)12(18)3/h6-8,10H,5H2,1-4H3,(H2,21,23)
• InChIKey: DWWINROONZLDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-ethoxypyridin-3-yl)-6-(trimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-ethoxy-6'-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.12956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3907897
• LogD (pH = 7.4): 2.3921976
• Log P: 2.3922155
• 摩尔折射率: 112.55 cm^3
• 极化性: 39.886547 Å^3
• 极化表面积: 102.64 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.94
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4