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

• ChemBase编号: 748607
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(Cn2nccc2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H26N6O/c1-15(14-24-8-4-7-21-24)18(25)20-13-16-5-3-6-19-17(16)23-11-9-22(2)10-12-23/h3-8,15H,9-14H2,1-2H3,(H,20,25)
• InChIKey: JUOLAPMDHKPRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(pyrazol-1-yl)propanamide
• 别名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.308197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86337346
• LogD (pH = 7.4): 0.8230812
• Log P: 1.1322433
• 摩尔折射率: 110.2867 cm^3
• 极化性: 37.391277 Å^3
• 极化表面积: 66.29 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: 0.01
• LOG S: -3.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6