4-ethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine

• ChemBase编号: 423625
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(c2cc(ncn2)CC)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CCc1ncnc(c1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C17H21N3O/c1-3-15-8-17(19-12-18-15)20-9-16(10-20)21-11-14-7-5-4-6-13(14)2/h4-8,12,16H,3,9-11H2,1-2H3
• InChIKey: DSIVUTMFBHMZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2275622
• LogD (pH = 7.4): 3.653776
• Log P: 3.663304
• 摩尔折射率: 85.0813 cm^3
• 极化性: 31.96324 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.71
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5