5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 616477
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3OS/c1-12-5-4-6-13(2)16(12)21-15-10-20(11-15)9-14-7-18-17(22-3)19-8-14/h4-8,15H,9-11H2,1-3H3
• InChIKey: SUFCKSXIHKAYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5888484
• LogD (pH = 7.4): 3.8526173
• Log P: 3.85727
• 摩尔折射率: 92.3057 cm^3
• 极化性: 35.420998 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5