4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-sulfonamide

• ChemBase编号: 427705
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CCN(C2CCN(c3nc(nc(c3)CC)C)CC2)CC1)N
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H28N6O2S/c1-3-14-12-16(19-13(2)18-14)21-6-4-15(5-7-21)20-8-10-22(11-9-20)25(17,23)24/h12,15H,3-11H2,1-2H3,(H2,17,23,24)
• InChIKey: BHLPBOVQBDNOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-sulfonamide
• 别名: 4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0697818
• LogD (pH = 7.4): 0.321984
• Log P: 0.52330273
• 摩尔折射率: 99.4553 cm^3
• 极化性: 38.55691 Å^3
• 极化表面积: 95.66 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: -0.29
• LOG S: -1.94
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3