2-amino-6-(2,2-dimethyloxan-4-yl)-5-ethyl-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 794839
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)CC)c1cnc(nc1)OC)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1cnc(nc1)OC)C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N5O2/c1-5-14-16(13-10-23-19(26-4)24-11-13)15(9-21)18(22)25-17(14)12-6-7-27-20(2,3)8-12/h10-12H,5-8H2,1-4H3,(H2,22,25)
• InChIKey: QIAYRTJYPUCHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-ethyl-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,2-dimethyloxan-4-yl)-5-ethyl-4-(2-methoxypyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-ethyl-4-(2-methoxypyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8238847
• LogD (pH = 7.4): 2.8294768
• Log P: 2.8295486
• 摩尔折射率: 104.8877 cm^3
• 极化性: 40.47394 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4