2-amino-6-(2,2-dimethyloxan-4-yl)-4-(2-ethylpyrimidin-5-yl)-5-propylpyridine-3-carbonitrile

• ChemBase编号: 741535
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)CCC)c1cnc(nc1)CC)C#N
• Canonical SMILES: CCCc1c(nc(c(c1c1cnc(nc1)CC)C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H29N5O/c1-5-7-16-19(15-12-25-18(6-2)26-13-15)17(11-23)21(24)27-20(16)14-8-9-28-22(3,4)10-14/h12-14H,5-10H2,1-4H3,(H2,24,27)
• InChIKey: KWOYMPJZBIXXFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.731698
• LogD (pH = 7.4): 3.7367902
• Log P: 3.7368555
• 摩尔折射率: 112.3308 cm^3
• 极化性: 43.404835 Å^3
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.7
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5