N-[5-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide

• ChemBase编号: 314668
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: S(=O)(=O)(Nc1ncc(CN(Cc2nc(on2)CC)C)cn1)c1ccccc1
• Canonical SMILES: CCc1onc(n1)CN(Cc1cnc(nc1)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H20N6O3S/c1-3-16-20-15(21-26-16)12-23(2)11-13-9-18-17(19-10-13)22-27(24,25)14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,18,19,22)
• InChIKey: KNKKWANILZJZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide
• IUPAC传统名: N-[5-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl]benzenesulfonamide
• 别名: N-(5-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.8710337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8752333
• LogD (pH = 7.4): 1.4553821
• Log P: 1.9061202
• 摩尔折射率: 101.8502 cm^3
• 极化性: 38.821808 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.88
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7