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

• ChemBase编号: 551572
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2)C
• InChI: InChI=1S/C23H30N4O3S/c1-6-7-12-27(3)23(28)20-15(2)19-21(25-14-26-22(19)31-20)24-11-10-16-8-9-17(29-4)18(13-16)30-5/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,24,25,26)
• InChIKey: QPTOBGPTEDJYJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3244596
• LogD (pH = 7.4): 4.3259826
• Log P: 4.326002
• 摩尔折射率: 126.387 cm^3
• 极化性: 47.256462 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 4.3
• LOG S: -5.21
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6