3-(2-methoxyphenoxy)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}azetidine

• ChemBase编号: 475117
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c12c(N3CC(C3)Oc3c(OC)cccc3)ncnc1sc(c2)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H17N3O2S/c1-11-7-13-16(18-10-19-17(13)23-11)20-8-12(9-20)22-15-6-4-3-5-14(15)21-2/h3-7,10,12H,8-9H2,1-2H3
• InChIKey: WNQACSJVGYIDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}azetidine
• 别名: 4-[3-(2-methoxyphenoxy)-1-azetidinyl]-6-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): 4.006734
• LogD (pH = 7.4): 4.016084
• Log P: 4.016205
• 摩尔折射率: 90.53 cm^3
• 极化性: 34.542015 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: 2.81
• LOG S: -3.99
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4