3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 667845
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S1(=O)(=O)CC(NC2CCN(c3nc(nc(c3)CCC)C)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H28N4O2S/c1-3-4-15-11-17(19-13(2)18-15)21-8-5-14(6-9-21)20-16-7-10-24(22,23)12-16/h11,14,16,20H,3-10,12H2,1-2H3
• InChIKey: NCHWXHFPYMXNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1λ^6-thiolane-1,1-dione
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-1-(2-methyl-6-propylpyrimidin-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): -3.1887772
• LogD (pH = 7.4): -0.3530181
• Log P: 1.1256659
• 摩尔折射率: 96.6156 cm^3
• 极化性: 37.715767 Å^3
• 极化表面积: 75.19 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: 0.55
• LOG S: -1.23
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5