N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 328243
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2)C
• InChI: InChI=1S/C23H27N5OS/c1-4-5-12-28(3)23(29)20-15(2)19-21(26-14-27-22(19)30-20)24-11-10-16-13-25-18-9-7-6-8-17(16)18/h6-9,13-14,25H,4-5,10-12H2,1-3H3,(H,24,26,27)
• InChIKey: CWQSBARRARSMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-{[2-(1H-indol-3-yl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.156372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7385645
• LogD (pH = 7.4): 4.740087
• Log P: 4.7401066
• 摩尔折射率: 124.5471 cm^3
• 极化性: 47.4141 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.64
• LOG S: -6.03
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6