3-(2-methoxyphenoxy)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidine

• ChemBase编号: 832423
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(N2CC(C2)Oc2c(OC)cccc2)c2c(nc(n1)C)scc2
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H17N3O2S/c1-11-18-16(13-7-8-23-17(13)19-11)20-9-12(10-20)22-15-6-4-3-5-14(15)21-2/h3-8,12H,9-10H2,1-2H3
• InChIKey: GVXWBULATRGULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidine
• 别名: 4-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7875788
• LogD (pH = 7.4): 3.8850477
• Log P: 3.8864472
• 摩尔折射率: 90.0981 cm^3
• 极化性: 34.545887 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.84
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4