2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 489176
• 分子式: C17H18ClN7
• 平均质量: 355.82472
• 单一同位素质量: 355.13122129
• SMILES: c1(cn(nc1)C)c1nc(N2CCN(c3ncc(cc3)Cl)CC2)ncc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C17H18ClN7/c1-23-12-13(10-21-23)15-4-5-19-17(22-15)25-8-6-24(7-9-25)16-3-2-14(18)11-20-16/h2-5,10-12H,6-9H2,1H3
• InChIKey: JBTMQWWJIAEZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9828422
• LogD (pH = 7.4): 3.0161297
• Log P: 3.0165706
• 摩尔折射率: 110.2745 cm^3
• 极化性: 37.54789 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3