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

• ChemBase编号: 542403
• 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(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)C
• InChI: InChI=1S/C22H28N4O4S/c1-14-18-20(23-9-8-15-6-7-16(29-4)17(12-15)30-5)24-13-25-21(18)31-19(14)22(27)26(2)10-11-28-3/h6-7,12-13H,8-11H2,1-5H3,(H,23,24,25)
• InChIKey: KDNPRYZYWUIZMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011398
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9535866
• LogD (pH = 7.4): 2.9551082
• Log P: 2.9551275
• 摩尔折射率: 123.5569 cm^3
• 极化性: 46.132004 Å^3
• 极化表面积: 85.81 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: 1
• Log P: 3.04
• LOG S: -4.45
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7