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

• ChemBase编号: 594765
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CSc2ccncc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C18H23N5OS/c1-22-9-11-23(12-10-22)18-15(3-2-6-20-18)13-21-17(24)14-25-16-4-7-19-8-5-16/h2-8H,9-14H2,1H3,(H,21,24)
• InChIKey: JVUDEPGVMDNUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.976625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0738436
• LogD (pH = 7.4): 0.7129457
• Log P: 1.0235951
• 摩尔折射率: 102.859 cm^3
• 极化性: 39.045204 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6