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

• ChemBase编号: 737007
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)C
• InChI: InChI=1S/C21H26N4O4S/c1-13-16-19(22-11-14-7-6-8-15(28-4)17(14)29-5)23-12-24-20(16)30-18(13)21(26)25(2)9-10-27-3/h6-8,12H,9-11H2,1-5H3,(H,22,23,24)
• InChIKey: SHYKUBQSWXLMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.353533
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6650503
• LogD (pH = 7.4): 2.6664484
• Log P: 2.6664662
• 摩尔折射率: 118.8019 cm^3
• 极化性: 44.369663 Å^3
• 极化表面积: 85.81 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: 1
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6