3-{4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-1-yl}propanamide

• ChemBase编号: 434171
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(cn(nc1)C)c1nc(N2CCN(CCC(=O)N)CC2)ncc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H21N7O/c1-20-11-12(10-18-20)13-2-4-17-15(19-13)22-8-6-21(7-9-22)5-3-14(16)23/h2,4,10-11H,3,5-9H2,1H3,(H2,16,23)
• InChIKey: XNSGWTGBBGWXJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.949953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1313956
• LogD (pH = 7.4): -0.42515895
• Log P: 0.052674092
• 摩尔折射率: 99.4208 cm^3
• 极化性: 34.102467 Å^3
• 极化表面积: 93.17 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: 1
• Log P: -0.75
• LOG S: -2.17
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5