ethyl 4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 671679
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)C(=O)OCC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H25N5O2S/c1-4-24-17(23)22-9-7-21(8-10-22)15-14-11(2)12(3)25-16(14)20-13(19-15)5-6-18/h4-10,18H2,1-3H3
• InChIKey: ZIWPHUHDGXTNJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015677182
• LogD (pH = 7.4): 1.1687924
• Log P: 3.1487083
• 摩尔折射率: 100.2316 cm^3
• 极化性: 37.930466 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.59
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5