3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 346436
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N[C@@H](C(C)C)CO)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC[C@H](C(C)C)NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H22N4O4S/c1-12(2)16(10-22)21-26(24,25)15-5-3-4-13(8-15)17(23)19-9-14-6-7-18-11-20-14/h3-8,11-12,16,21-22H,9-10H2,1-2H3,(H,19,23)/t16-/m1/s1
• InChIKey: LVEKMVLFLUCXAG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-({[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}sulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.865405
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37363222
• LogD (pH = 7.4): 0.37235647
• Log P: 0.3736719
• 摩尔折射率: 97.5491 cm^3
• 极化性: 37.97042 Å^3
• 极化表面积: 121.28 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: 6
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 7