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

• ChemBase编号: 556603
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H23N3O3/c1-20(2)10-13(6-7-26-20)14-9-16(23-19(22)15(14)11-21)12-4-5-17(24)18(8-12)25-3/h4-5,8-9,13,24H,6-7,10H2,1-3H3,(H2,22,23)
• InChIKey: OAOMVNDZUKSYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0656278
• LogD (pH = 7.4): 3.0581412
• Log P: 3.0686848
• 摩尔折射率: 100.642 cm^3
• 极化性: 39.24677 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: 2.96
• LOG S: -4.57
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3