3-(2,5-dimethoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine

• ChemBase编号: 499635
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nc(C)nc2c1ccs2)OC
• InChI: InChI=1S/C19H21N3O2S/c1-12-20-18(15-7-9-25-19(15)21-12)22-8-6-13(11-22)16-10-14(23-2)4-5-17(16)24-3/h4-5,7,9-10,13H,6,8,11H2,1-3H3
• InChIKey: TUNPWSPPWZNKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine
• 别名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-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): 4.009924
• LogD (pH = 7.4): 4.116115
• Log P: 4.117656
• 摩尔折射率: 100.4155 cm^3
• 极化性: 38.144444 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: 3.58
• LOG S: -4.85
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4