4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 383383
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C26H28N4O4S/c1-16-21-24(27-13-18-11-8-12-20(33-3)22(18)34-4)28-15-29-25(21)35-23(16)26(32)30(2)14-19(31)17-9-6-5-7-10-17/h5-12,15,19,31H,13-14H2,1-4H3,(H,27,28,29)
• InChIKey: BUQONOCWHOWWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(2,3-dimethoxyphenyl)methyl]amino}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2,3-dimethoxybenzyl)amino]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092281
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.8061643
• LogD (pH = 7.4): 3.807562
• Log P: 3.80758
• 摩尔折射率: 138.3335 cm^3
• 极化性: 52.01803 Å^3
• 极化表面积: 96.81 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: 2
• Log P: 3.34
• LOG S: -5.76
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7