N-(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 339271
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: S(=O)(=O)(Nc1ncc(CN(Cc2nocc2)C)cn1)c1ccccc1
• Canonical SMILES: CN(Cc1nocc1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H17N5O3S/c1-21(12-14-7-8-24-19-14)11-13-9-17-16(18-10-13)20-25(22,23)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,17,18,20)
• InChIKey: PIRQJDIKBPWEEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9120436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76123315
• LogD (pH = 7.4): 0.81353307
• Log P: 1.0229255
• 摩尔折射率: 93.5756 cm^3
• 极化性: 36.07337 Å^3
• 极化表面积: 101.22 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.09
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6