ethyl 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-1-carboxylate

• ChemBase编号: 503930
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12c(sc(c2CC)C)ncnc1N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ncnc2c1c(CC)c(s2)C
• InChI: InChI=1S/C16H22N4O2S/c1-4-12-11(3)23-15-13(12)14(17-10-18-15)19-6-8-20(9-7-19)16(21)22-5-2/h10H,4-9H2,1-3H3
• InChIKey: NFERJVUCBZSJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6431918
• LogD (pH = 7.4): 3.649605
• Log P: 3.6496875
• 摩尔折射率: 92.1491 cm^3
• 极化性: 34.64293 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4