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

• ChemBase编号: 478366
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c(nc(cc1C1COCC1)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: COc1cc(ccc1O)c1cc(C2COCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C17H17N3O3/c1-22-16-6-10(2-3-15(16)21)14-7-12(11-4-5-23-9-11)13(8-18)17(19)20-14/h2-3,6-7,11,21H,4-5,9H2,1H3,(H2,19,20)
• InChIKey: QPZXFKMRIJNRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.007147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.003069
• LogD (pH = 7.4): 1.9943697
• Log P: 2.004918
• 摩尔折射率: 86.907 cm^3
• 极化性: 33.720024 Å^3
• 极化表面积: 101.39 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: 2
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3