4,5-dimethyl-6-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 568812
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: O=C(c1cn[nH]c1)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H18N6O/c1-10-11(2)15-9-16-13(10)19-3-5-20(6-4-19)14(21)12-7-17-18-8-12/h7-9H,3-6H2,1-2H3,(H,17,18)
• InChIKey: XSUXXGDUKOVSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(1H-pyrazol-4-ylcarbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.968754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16850428
• LogD (pH = 7.4): 0.6178058
• Log P: 0.62940073
• 摩尔折射率: 81.7763 cm^3
• 极化性: 29.12345 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -0.67
• LOG S: -2.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2