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

• ChemBase编号: 854367
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(nc(cc1C1COCC1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1ccc(cc1C)O
• InChI: InChI=1S/C17H17N3O2/c1-10-6-12(21)2-3-13(10)16-7-14(11-4-5-22-9-11)15(8-18)17(19)20-16/h2-3,6-7,11,21H,4-5,9H2,1H3,(H2,19,20)
• InChIKey: MWDMGMVQJWMNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.674672
• LogD (pH = 7.4): 2.6679091
• Log P: 2.6760108
• 摩尔折射率: 85.485 cm^3
• 极化性: 32.96778 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.02
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2