3-[(3-methylpiperazin-1-yl)sulfonyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 856466
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(N1CC(NCC1)C)c1cc(C(=O)NCCc2nccnc2)ccc1
• Canonical SMILES: CC1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C18H23N5O3S/c1-14-13-23(10-9-20-14)27(25,26)17-4-2-3-15(11-17)18(24)22-6-5-16-12-19-7-8-21-16/h2-4,7-8,11-12,14,20H,5-6,9-10,13H2,1H3,(H,22,24)
• InChIKey: FGYYDXRJKSUVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpiperazin-1-yl)sulfonyl]-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-methylpiperazin-1-ylsulfonyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 3-[(3-methylpiperazin-1-yl)sulfonyl]-N-(2-pyrazin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.00622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.15365
• LogD (pH = 7.4): -0.6426424
• Log P: -0.41079536
• 摩尔折射率: 101.6346 cm^3
• 极化性: 39.95871 Å^3
• 极化表面积: 104.29 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: 0.16
• LOG S: -3.49
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5