2-amino-6-(6-methoxypyridin-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 389790
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c(nc(cc1C1COCC1)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cn1)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C16H16N4O2/c1-21-15-3-2-10(8-19-15)14-6-12(11-4-5-22-9-11)13(7-17)16(18)20-14/h2-3,6,8,11H,4-5,9H2,1H3,(H2,18,20)
• InChIKey: GLRQSSYXDSYVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxypyridin-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxypyridin-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-6'-methoxy-4-(tetrahydrofuran-3-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.48423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6842511
• LogD (pH = 7.4): 1.6852558
• Log P: 1.6852685
• 摩尔折射率: 83.0827 cm^3
• 极化性: 32.223698 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3