N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butane-1-sulfonamide

• ChemBase编号: 702246
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)CCCC
• Canonical SMILES: CCCCS(=O)(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C16H22N4O2S/c1-4-5-10-23(21,22)20-13(3)15-11-18-16(19-12(15)2)14-6-8-17-9-7-14/h6-9,11,13,20H,4-5,10H2,1-3H3
• InChIKey: PKDPQDMRBHVYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.484337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7882491
• LogD (pH = 7.4): 1.7906162
• Log P: 1.7909772
• 摩尔折射率: 100.5024 cm^3
• 极化性: 36.03836 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 6