3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 708472
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C)Nc1cccnc1
• InChI: InChI=1S/C18H17N5O3S/c1-23(13-16-12-20-8-9-21-16)27(25,26)17-6-2-4-14(10-17)18(24)22-15-5-3-7-19-11-15/h2-12H,13H2,1H3,(H,22,24)
• InChIKey: YKGPBHUEOZGJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.264548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24379584
• LogD (pH = 7.4): 0.2710719
• Log P: 0.27144125
• 摩尔折射率: 101.1625 cm^3
• 极化性: 38.827263 Å^3
• 极化表面积: 105.15 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: 1
• Log P: 0.57
• LOG S: -2.48
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5