4-{4-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 577574
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: S1(=O)(=O)CCC(N2CCC(Nc3nc(ccn3)C)CC2)CC1
• Canonical SMILES: Cc1ccnc(n1)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H24N4O2S/c1-12-2-7-16-15(17-12)18-13-3-8-19(9-4-13)14-5-10-22(20,21)11-6-14/h2,7,13-14H,3-6,8-11H2,1H3,(H,16,17,18)
• InChIKey: ZXOGPIMIGSORFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4766736
• LogD (pH = 7.4): -0.99642813
• Log P: -0.8004807
• 摩尔折射率: 88.7347 cm^3
• 极化性: 34.12286 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.5
• LOG S: -0.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3