N-(pyridin-2-ylmethyl)-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 428431
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccncn1)NCc1ccccn1
• InChI: InChI=1S/C18H17N5O3S/c24-18(21-11-15-5-1-2-8-20-15)14-4-3-6-17(10-14)27(25,26)23-12-16-7-9-19-13-22-16/h1-10,13,23H,11-12H2,(H,21,24)
• InChIKey: HSHIMCKSJMTBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-3-[(pyrimidin-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-(pyridin-2-ylmethyl)-3-{[(pyrimidin-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.864283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32996705
• LogD (pH = 7.4): 0.34642616
• Log P: 0.34797624
• 摩尔折射率: 99.7759 cm^3
• 极化性: 38.651493 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