1-(1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 316186
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c12c(sc(c2CC)C)ncnc1N1CC(n2cncc2)CC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C16H19N5S/c1-3-13-11(2)22-16-14(13)15(18-9-19-16)20-6-4-12(8-20)21-7-5-17-10-21/h5,7,9-10,12H,3-4,6,8H2,1-2H3
• InChIKey: DQROGZRAMYZQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 1-(1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)imidazole
• 别名: 5-ethyl-4-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9199286
• LogD (pH = 7.4): 3.3910255
• Log P: 3.4547033
• 摩尔折射率: 89.9627 cm^3
• 极化性: 33.51767 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3