N,N-dimethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 328449
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)c2ncccc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)25(23,24)22-9-7-21(8-10-22)13-14-11-18-16(19-12-14)15-5-3-4-6-17-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: YLHWHZGPKIZYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.10608144
• LogD (pH = 7.4): 0.20467496
• Log P: 0.2105027
• 摩尔折射率: 106.6376 cm^3
• 极化性: 38.456665 Å^3
• 极化表面积: 82.53 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: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -1.3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3