3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 756070
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncncc2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NCc1ccncn1
• InChI: InChI=1S/C18H17N5O3S/c24-18(21-12-16-6-8-20-13-22-16)15-4-1-5-17(9-15)27(25,26)23-11-14-3-2-7-19-10-14/h1-10,13,23H,11-12H2,(H,21,24)
• InChIKey: OAWUXBDDOAEBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-{[(pyridin-3-ylmethyl)amino]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8690815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19483577
• LogD (pH = 7.4): 0.2642003
• Log P: 0.26650435
• 摩尔折射率: 100.2981 cm^3
• 极化性: 38.650658 Å^3
• 极化表面积: 113.94 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.86
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6