N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 501872
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(N2CCN(CC(=O)N(CCc3cn(nc3)C)C)CC2)ncccn1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7O/c1-21(7-4-15-12-20-22(2)13-15)16(25)14-23-8-10-24(11-9-23)17-18-5-3-6-19-17/h3,5-6,12-13H,4,7-11,14H2,1-2H3
• InChIKey: QIFUBRPMANKNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.41282147
• LogD (pH = 7.4): 0.2241895
• Log P: 0.24307212
• 摩尔折射率: 109.1182 cm^3
• 极化性: 36.436752 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6