1-[(5-ethylpyridin-2-yl)methyl]-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 612119
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2sccc2ncn1)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C18H21N5S/c1-2-14-3-4-15(19-11-14)12-22-6-8-23(9-7-22)18-17-16(5-10-24-17)20-13-21-18/h3-5,10-11,13H,2,6-9,12H2,1H3
• InChIKey: GYZUXFKXEWVFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6231601
• LogD (pH = 7.4): 3.3805523
• Log P: 3.407494
• 摩尔折射率: 98.0583 cm^3
• 极化性: 38.159767 Å^3
• 极化表面积: 45.15 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: 2.55
• LOG S: -1.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4