3-{[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 438912
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCC2CCS(=O)(=O)C2)c2c(n1)scc2
• InChI: InChI=1S/C17H24N4O2S2/c1-12-19-16(15-4-8-24-17(15)20-12)21-6-2-14(3-7-21)18-10-13-5-9-25(22,23)11-13/h4,8,13-14,18H,2-3,5-7,9-11H2,1H3
• InChIKey: YDKMDXGTXKNYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2196016
• LogD (pH = 7.4): -1.0507565
• Log P: 1.1953484
• 摩尔折射率: 101.4861 cm^3
• 极化性: 39.638386 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4