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

• ChemBase编号: 528053
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)CCC(Nc2nc(nc(c2)C2CNCCC2)C)CC1
• Canonical SMILES: Cc1nc(NC2CCS(=O)(=O)CC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C15H24N4O2S/c1-11-17-14(12-3-2-6-16-10-12)9-15(18-11)19-13-4-7-22(20,21)8-5-13/h9,12-13,16H,2-8,10H2,1H3,(H,17,18,19)
• InChIKey: LVJCEOJLBNHUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4369912
• LogD (pH = 7.4): -2.2507255
• Log P: 0.019682636
• 摩尔折射率: 88.5531 cm^3
• 极化性: 34.04244 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -0.65
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3