2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(ethylamino)pyrimidin-5-yl]-5-propylpyridine-3-carbonitrile

• ChemBase编号: 606239
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(c(c(c(nc1N)C1CC(OCC1)(C)C)CCC)c1cnc(nc1)NCC)C#N
• Canonical SMILES: CCCc1c(nc(c(c1c1cnc(nc1)NCC)C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H30N6O/c1-5-7-16-18(15-12-26-21(25-6-2)27-13-15)17(11-23)20(24)28-19(16)14-8-9-29-22(3,4)10-14/h12-14H,5-10H2,1-4H3,(H2,24,28)(H,25,26,27)
• InChIKey: NGRKFWTYNBIBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.919242
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.2527976
• LogD (pH = 7.4): 3.2612655
• Log P: 3.2613747
• 摩尔折射率: 117.9679 cm^3
• 极化性: 44.612717 Å^3
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.87
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 6