4-methyl-2-propyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 393510
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)CCC)CC2)nc[nH]n1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H21N7O/c1-3-4-12-18-11(2)9-13(19-12)21-5-7-22(8-6-21)15(23)14-16-10-17-20-14/h9-10H,3-8H2,1-2H3,(H,16,17,20)
• InChIKey: GJWKUKFPSPUUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-methyl-2-propyl-6-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.241616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5928747
• LogD (pH = 7.4): 1.7084501
• Log P: 1.6380639
• 摩尔折射率: 89.4224 cm^3
• 极化性: 31.946512 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4