2-amino-6-(6-methoxypyridin-3-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 709088
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2c(c(nc(c2)c2cnc(cc2)OC)N)C#N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc(nc1)OC)C
• InChI: InChI=1S/C19H20N6O/c1-4-7-25-11-16(12(2)24-25)14-8-17(23-19(21)15(14)9-20)13-5-6-18(26-3)22-10-13/h5-6,8,10-11H,4,7H2,1-3H3,(H2,21,23)
• InChIKey: RYGKXGJSRWWRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxypyridin-3-yl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxypyridin-3-yl)-4-(3-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 6-amino-6'-methoxy-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.13151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7144015
• LogD (pH = 7.4): 2.7151668
• Log P: 2.7151766
• 摩尔折射率: 111.9243 cm^3
• 极化性: 39.96726 Å^3
• 极化表面积: 102.64 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.99
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 5