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

• ChemBase编号: 524766
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c12c(c(c(s1)C)C)c(ncn2)CCCn1cncc1
• Canonical SMILES: Cc1sc2c(c1C)c(CCCn1cncc1)ncn2
• InChI: InChI=1S/C14H16N4S/c1-10-11(2)19-14-13(10)12(16-8-17-14)4-3-6-18-7-5-15-9-18/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: PZWAJZNRDHWJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}propyl)-1H-imidazole
• IUPAC传统名: 1-(3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}propyl)imidazole
• 别名: 4-[3-(1H-imidazol-1-yl)propyl]-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): 2.3564405
• LogD (pH = 7.4): 2.8206294
• Log P: 2.8893294
• 摩尔折射率: 77.5088 cm^3
• 极化性: 29.343885 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.07
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4