5,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 360772
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12c(sc(c2C)C)ncnc1NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C)Cc1cnccn1
• InChI: InChI=1S/C15H17N5S/c1-9(6-12-7-16-4-5-17-12)20-14-13-10(2)11(3)21-15(13)19-8-18-14/h4-5,7-9H,6H2,1-3H3,(H,18,19,20)
• InChIKey: HPGLMTJJVUROLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-(1-methyl-2-pyrazin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.566391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.535206
• LogD (pH = 7.4): 2.543817
• Log P: 2.5439281
• 摩尔折射率: 85.5146 cm^3
• 极化性: 31.958843 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 2.62
• LOG S: -3.62
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4