1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 392704
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H25N3O3/c1-12-6-5-7-13(2)19(12)26-16-10-23(11-16)18(24)9-8-17-14(3)21-20(25)22-15(17)4/h5-7,16H,8-11H2,1-4H3,(H,21,22,25)
• InChIKey: DZARGYMRNZRGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9695506
• LogD (pH = 7.4): 2.9695568
• Log P: 2.9695575
• 摩尔折射率: 99.6922 cm^3
• 极化性: 38.016968 Å^3
• 极化表面积: 75.55 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: 3.7
• LOG S: -4.95
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5