ethyl 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate

• ChemBase编号: 421745
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(ncc(c1)C)c1cc(N2CCN(CC(=O)OCC)CC2)ncn1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C16H22N6O2/c1-3-24-16(23)11-20-4-6-21(7-5-20)14-8-15(18-12-17-14)22-10-13(2)9-19-22/h8-10,12H,3-7,11H2,1-2H3
• InChIKey: WQZIHVQIRWDKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate
• 别名: ethyl {4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4724027
• LogD (pH = 7.4): 1.7689613
• Log P: 1.7737392
• 摩尔折射率: 92.8332 cm^3
• 极化性: 34.173965 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6