1-ethyl-4-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)piperazin-2-one

• ChemBase编号: 851820
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(N3CCC(N4CC(=O)N(CC4)CC)CC3)ncnc2c(cs1)C
• Canonical SMILES: CCN1CCN(CC1=O)C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H25N5OS/c1-3-21-8-9-23(10-15(21)24)14-4-6-22(7-5-14)18-17-16(19-12-20-18)13(2)11-25-17/h11-12,14H,3-10H2,1-2H3
• InChIKey: SKXMJPVGQHSQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)piperazin-2-one
• 别名: 1-ethyl-4-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3716676
• LogD (pH = 7.4): 1.7204238
• Log P: 1.8580153
• 摩尔折射率: 101.4046 cm^3
• 极化性: 39.143795 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3