N,N-dimethyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazine-1-sulfonamide

• ChemBase编号: 607148
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C)c2cnccc2)CC1)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-13-11-15(19-16(18-13)14-5-4-6-17-12-14)21-7-9-22(10-8-21)25(23,24)20(2)3/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: SAKNVEVLJXGIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4673912
• LogD (pH = 7.4): 0.91095895
• Log P: 0.92091584
• 摩尔折射率: 107.8005 cm^3
• 极化性: 37.991577 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.1
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2