N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 469397
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C22H27N5O2S/c1-15-18-20(27-11-9-25(2)10-12-27)23-14-24-21(18)30-19(15)22(29)26(3)13-17(28)16-7-5-4-6-8-16/h4-8,14,17,28H,9-13H2,1-3H3
• InChIKey: HBPQJNQJAWEGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88885844
• LogD (pH = 7.4): 2.5267956
• Log P: 2.8808346
• 摩尔折射率: 121.0794 cm^3
• 极化性: 45.54749 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5