4-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 670880
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)CCC(N2CCC(Nc3ncnc(c3)OC)CC2)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H24N4O3S/c1-22-15-10-14(16-11-17-15)18-12-2-6-19(7-3-12)13-4-8-23(20,21)9-5-13/h10-13H,2-9H2,1H3,(H,16,17,18)
• InChIKey: BXENPPDKPQBTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{4-[(6-methoxypyrimidin-4-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]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.865864
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3476963
• LogD (pH = 7.4): -0.7926285
• Log P: -0.57939315
• 摩尔折射率: 91.2874 cm^3
• 极化性: 34.90195 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -0.25
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4