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

• ChemBase编号: 673033
• 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)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C22H28N4O3S/c1-5-6-10-24-21(27)19-14(2)18-20(25-13-26-22(18)30-19)23-11-9-15-7-8-16(28-3)17(12-15)29-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,24,27)(H,23,25,26)
• InChIKey: UASXLIAJJNKYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.100764
• LogD (pH = 7.4): 4.1023064
• Log P: 4.102326
• 摩尔折射率: 121.4903 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -6.14
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6