2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 6391
• 分子式: C15H12Cl2N4OS
• 平均质量: 367.25298
• 单一同位素质量: 366.01088738
• SMILES: Clc1cc(Cl)ccc1c1nc(N)nc2sc(cc12)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: YPEOXUOUTBMBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

登记号

• PubChem SID: 162103404
• PubChem CID: 44129601

理论计算性质

JChem

• Acid pKa: 13.900416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9477181
• LogD (pH = 7.4): 3.94781
• Log P: 3.9478111
• 摩尔折射率: 93.543 cm^3
• 极化性: 36.46041 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -5.13
• 溶解度: 2.75e-03 g/l

详细说明

DrugBank - DB08789

Drug information: experimental