2-amino-6-(2,2-dimethyloxan-4-yl)-4-(3-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 375618
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)C)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H23N3O2/c1-12-17(13-5-4-6-15(24)9-13)16(11-21)19(22)23-18(12)14-7-8-25-20(2,3)10-14/h4-6,9,14,24H,7-8,10H2,1-3H3,(H2,22,23)
• InChIKey: SIQMEWZIZAPALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(3-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-(3-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(3-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.368853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4659579
• LogD (pH = 7.4): 3.4789684
• Log P: 3.4838102
• 摩尔折射率: 99.1941 cm^3
• 极化性: 38.504566 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: 3.79
• LOG S: -4.58
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2