4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazine-1-sulfonamide

• ChemBase编号: 677744
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: S(=O)(=O)(N1CCN(c2nc(cc(n2)C)C2CCC2)CC1)N
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H21N5O2S/c1-10-9-12(11-3-2-4-11)16-13(15-10)17-5-7-18(8-6-17)21(14,19)20/h9,11H,2-8H2,1H3,(H2,14,19,20)
• InChIKey: ZCBJQXWNBFTOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazine-1-sulfonamide
• IUPAC传统名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazine-1-sulfonamide
• 别名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.4181385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.381155
• LogD (pH = 7.4): 0.43588597
• Log P: 0.4366689
• 摩尔折射率: 80.9771 cm^3
• 极化性: 31.53039 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.11
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 2