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

• ChemBase编号: 473574
• 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)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)CC
• InChI: InChI=1S/C22H28N4O4S/c1-5-26(10-11-27)22(28)19-14(2)18-20(24-13-25-21(18)31-19)23-9-8-15-6-7-16(29-3)17(12-15)30-4/h6-7,12-13,27H,5,8-11H2,1-4H3,(H,23,24,25)
• InChIKey: QXLNFDGDPHAXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573462
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6672707
• LogD (pH = 7.4): 2.6687896
• Log P: 2.668809
• 摩尔折射率: 123.5543 cm^3
• 极化性: 46.0613 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.21
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7