4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-methylpiperazin-2-one

• ChemBase编号: 376686
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(=O)N(CC2)C)ncc1
• Canonical SMILES: O=C1CN(CCN1C)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C14H18N6O/c1-10-11(8-19(3)17-10)12-4-5-15-14(16-12)20-7-6-18(2)13(21)9-20/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: FMPGLTBZSATDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-methylpiperazin-2-one
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.489935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37430534
• LogD (pH = 7.4): 0.37572107
• Log P: 0.37573913
• 摩尔折射率: 91.0872 cm^3
• 极化性: 30.655535 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2