2-methanesulfonamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 653224
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(NCC(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-18-6-8-19(9-7-18)14-12(4-3-5-15-14)10-16-13(20)11-17-23(2,21)22/h3-5,17H,6-11H2,1-2H3,(H,16,20)
• InChIKey: YYSMVVFPMSXPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-methanesulfonamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.150488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3558905
• LogD (pH = 7.4): -1.6702433
• Log P: -1.360435
• 摩尔折射率: 89.015 cm^3
• 极化性: 34.519753 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.7
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5