2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 533789
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1cccc(c1)O
• InChI: InChI=1S/C19H21N3O2/c1-19(2)10-13(6-7-24-19)15-9-17(22-18(21)16(15)11-20)12-4-3-5-14(23)8-12/h3-5,8-9,13,23H,6-7,10H2,1-2H3,(H2,21,22)
• InChIKey: DNXOFMJBCSGOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(3-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.341203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2240427
• LogD (pH = 7.4): 3.2214136
• Log P: 3.226356
• 摩尔折射率: 94.1788 cm^3
• 极化性: 36.73829 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: 3.43
• LOG S: -4.17
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2