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

• ChemBase编号: 770015
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)(C)C
• InChI: InChI=1S/C22H28N4O4S/c1-13-17-19(23-9-8-14-6-7-15(29-4)16(10-14)30-5)24-12-25-21(17)31-18(13)20(28)26-22(2,3)11-27/h6-7,10,12,27H,8-9,11H2,1-5H3,(H,26,28)(H,23,24,25)
• InChIKey: ZMWYQKUMZYFAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.500101
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7839208
• LogD (pH = 7.4): 2.785457
• Log P: 2.7854767
• 摩尔折射率: 122.966 cm^3
• 极化性: 46.061275 Å^3
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.17
• LOG S: -5.18
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 7