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

• ChemBase编号: 857564
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NCC(C)C)ccc1OC
• InChI: InChI=1S/C22H28N4O3S/c1-13(2)11-24-21(27)19-14(3)18-20(25-12-26-22(18)30-19)23-9-8-15-6-7-16(28-4)17(10-15)29-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,24,27)(H,23,25,26)
• InChIKey: RNZJOVYWIDMOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.021168
• LogD (pH = 7.4): 4.0227103
• Log P: 4.02273
• 摩尔折射率: 121.3609 cm^3
• 极化性: 45.41842 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 4.48
• LOG S: -5.94
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6