N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 620809
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NC(CO)(C)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-9-10-12(16-5-6-22-4)17-8-18-14(10)23-11(9)13(21)19-15(2,3)7-20/h8,20H,5-7H2,1-4H3,(H,19,21)(H,16,17,18)
• InChIKey: FBSSUOBGGYNUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4997
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.039214
• LogD (pH = 7.4): 1.0406904
• Log P: 1.0407093
• 摩尔折射率: 91.7155 cm^3
• 极化性: 34.07114 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.43
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6