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

• ChemBase编号: 832245
• 分子式: C13H14N4S
• 平均质量: 258.34206
• 单一同位素质量: 258.09391747
• SMILES: c12c(c(c(s1)C)C)c(ncn2)CCn1cncc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)CCn1cncc1
• InChI: InChI=1S/C13H14N4S/c1-9-10(2)18-13-12(9)11(15-7-16-13)3-5-17-6-4-14-8-17/h4,6-8H,3,5H2,1-2H3
• InChIKey: JFTNTQJDPPDVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.068116
• LogD (pH = 7.4): 2.5323515
• Log P: 2.6006682
• 摩尔折射率: 72.7538 cm^3
• 极化性: 27.503784 Å^3
• 极化表面积: 43.6 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: 1.51
• LOG S: -2.37
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3