2-(pyridin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 326881
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cnc(nc2)c2ccncc2)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H15N5O3S/c18-26(24,25)15-3-1-12(2-4-15)9-22-17(23)14-10-20-16(21-11-14)13-5-7-19-8-6-13/h1-8,10-11H,9H2,(H,22,23)(H2,18,24,25)
• InChIKey: OUZUKKMJPJUVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.216632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5718129
• LogD (pH = 7.4): 0.57314426
• Log P: 0.5737738
• 摩尔折射率: 106.7221 cm^3
• 极化性: 37.48833 Å^3
• 极化表面积: 127.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 127.93 Å^2
• 可自由旋转的化学键: 5