2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile

• ChemBase编号: 84228
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: n1c(c(c(cc1N1CC(C)OC(C1)C)C)C#N)Cl
• Canonical SMILES: N#Cc1c(C)cc(nc1Cl)N1CC(C)OC(C1)C
• InChI: InChI=1S/C13H16ClN3O/c1-8-4-12(16-13(14)11(8)5-15)17-6-9(2)18-10(3)7-17/h4,9-10H,6-7H2,1-3H3
• InChIKey: RFUFJPWPYRARHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-6-(2,6-dimethylmorpholin-4-yl)-4-methylpyridine-3-carbonitrile
• 别名: 2-chloro-6-(2,6-dimethylmorpholino)-4-methylnicotinonitrile

登记号

• MDL号: MFCD00663187
• PubChem SID: 162071344
• PubChem CID: 2781693

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2664626
• LogD (pH = 7.4): 3.2664638
• Log P: 3.2664638
• 摩尔折射率: 73.1842 cm^3
• 极化性: 27.151302 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true