1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 345004
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(N3CCN(Cc4[nH]c(nc4C)CC)CC3)ncnc1scc2C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1ncnc2c1c(C)cs2)C
• InChI: InChI=1S/C18H24N6S/c1-4-15-21-13(3)14(22-15)9-23-5-7-24(8-6-23)17-16-12(2)10-25-18(16)20-11-19-17/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: VLOJHJLFNJSSLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8509718
• LogD (pH = 7.4): 2.607067
• Log P: 2.8372397
• 摩尔折射率: 102.9524 cm^3
• 极化性: 38.731827 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.62
• LOG S: -3.03
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4