2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(2-hydroxyethoxy)phenyl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 353305
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(c(nc(c1C)C1CC(OCC1)(C)C)N)C#N)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)
• InChIKey: GZGYWJYPVXOJTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9312365
• LogD (pH = 7.4): 2.939496
• Log P: 2.9396024
• 摩尔折射率: 109.9687 cm^3
• 极化性: 42.874268 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.0
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 5