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

• ChemBase编号: 618486
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)C)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)OC)O)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-12-18(13-5-6-16(25)17(9-13)26-4)15(11-22)20(23)24-19(12)14-7-8-27-21(2,3)10-14/h5-6,9,14,25H,7-8,10H2,1-4H3,(H2,23,24)
• InChIKey: JJLYYZWJAVERNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8342495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.303194
• LogD (pH = 7.4): 3.31026
• Log P: 3.326139
• 摩尔折射率: 105.6573 cm^3
• 极化性: 41.012165 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: 3.32
• LOG S: -4.98
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3