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

• ChemBase编号: 762642
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)C
• InChI: InChI=1S/C22H28N4O2S/c1-5-6-13-26(3)22(27)19-15(2)18-20(24-14-25-21(18)29-19)23-12-11-16-7-9-17(28-4)10-8-16/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,24,25)
• InChIKey: GIDQSZGGPUURKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.482131
• LogD (pH = 7.4): 4.483654
• Log P: 4.483673
• 摩尔折射率: 119.9238 cm^3
• 极化性: 44.728264 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6