5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 638300
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C15H18N6S/c1-9-10(2)22-14-12(9)13(19-8-20-14)21(4)7-11-5-17-15(16-3)18-6-11/h5-6,8H,7H2,1-4H3,(H,16,17,18)
• InChIKey: ONZLSNAPWPKQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: N,5,6-trimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.555817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0989892
• LogD (pH = 7.4): 3.1074245
• Log P: 3.1075327
• 摩尔折射率: 92.2713 cm^3
• 极化性: 33.18136 Å^3
• 极化表面积: 66.83 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: 2.88
• LOG S: -3.95
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4