2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 522425
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCc1n[nH]cn1
• InChI: InChI=1S/C16H19N9O2/c26-15(19-8-13-20-11-21-23-13)12-10-27-14(22-12)9-24-4-6-25(7-5-24)16-17-2-1-3-18-16/h1-3,10-11H,4-9H2,(H,19,26)(H,20,21,23)
• InChIKey: KLMQTFPOECLAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775486
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.3913488
• LogD (pH = 7.4): -0.24036483
• Log P: -0.22015272
• 摩尔折射率: 98.3839 cm^3
• 极化性: 35.58951 Å^3
• 极化表面积: 128.96 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: 8
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.38
• 极化表面积: 128.96 Å^2
• 可自由旋转的化学键: 6