N-methyl-3-(piperazine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 359839
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)N(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCNCC1)Cc1cnccn1
• InChI: InChI=1S/C17H21N5O3S/c1-21(13-15-12-19-5-6-20-15)17(23)14-3-2-4-16(11-14)26(24,25)22-9-7-18-8-10-22/h2-6,11-12,18H,7-10,13H2,1H3
• InChIKey: NHMUPRRCRBGOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperazine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(piperazine-1-sulfonyl)-N-(pyrazin-2-ylmethyl)benzamide
• 别名: N-methyl-3-(piperazin-1-ylsulfonyl)-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5023546
• LogD (pH = 7.4): -1.0392978
• Log P: -0.84070706
• 摩尔折射率: 97.4131 cm^3
• 极化性: 38.1234 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.39
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4