2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 766657
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(nc(nc3)C(C)(C)C)O)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H21N7O3/c1-16(2,3)15-17-8-10(12(24)20-15)13(25)22-4-6-23(7-5-22)14(26)11-18-9-19-21-11/h8-9H,4-7H2,1-3H3,(H,17,20,24)(H,18,19,21)
• InChIKey: IBVQQXMRBMQHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.225236
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7831221
• LogD (pH = 7.4): 1.7245841
• Log P: 1.7839258
• 摩尔折射率: 95.7295 cm^3
• 极化性: 34.43451 Å^3
• 极化表面积: 128.2 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: 7
• 质子供体: 2
• Log P: -2.11
• LOG S: -1.33
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 3