5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 523208
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C17H19N3O2S/c1-3-12-6-4-5-7-15(12)22-14-10-20(11-14)16(21)13-8-18-17(23-2)19-9-13/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: WKGDOWWIFDMTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.14501
• LogD (pH = 7.4): 3.1450129
• Log P: 3.1450129
• 摩尔折射率: 92.1946 cm^3
• 极化性: 34.972507 Å^3
• 极化表面积: 55.32 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: 2.04
• LOG S: -3.34
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5