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

• ChemBase编号: 531535
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(Sc2ncccc2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C19H25N5OS/c1-15(26-17-7-3-4-8-20-17)19(25)22-14-16-6-5-9-21-18(16)24-12-10-23(2)11-13-24/h3-9,15H,10-14H2,1-2H3,(H,22,25)
• InChIKey: RXTUQVOVZUMMEF-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-2-ylsulfanyl)propanamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)propanamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(pyridin-2-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.989043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18874164
• LogD (pH = 7.4): 1.877624
• Log P: 2.186817
• 摩尔折射率: 107.6664 cm^3
• 极化性: 40.902855 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: 1.01
• LOG S: -2.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6