5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrimidine

• ChemBase编号: 391594
• 分子式: C12H10N4S
• 平均质量: 242.2996
• 单一同位素质量: 242.06261734
• SMILES: c12c(sc(c1C)C)ncnc2c1cncnc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)c1cncnc1
• InChI: InChI=1S/C12H10N4S/c1-7-8(2)17-12-10(7)11(15-6-16-12)9-3-13-5-14-4-9/h3-6H,1-2H3
• InChIKey: HFULUWCIRRKDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrimidine
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrimidine
• 别名: 5,6-dimethyl-4-pyrimidin-5-ylthieno[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): 2.5620613
• LogD (pH = 7.4): 2.5620697
• Log P: 2.56207
• 摩尔折射率: 67.541 cm^3
• 极化性: 26.747248 Å^3
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.29
• 极化表面积: 51.56 Å^2
• 可自由旋转的化学键: 1