N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 705228
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N6O2S/c1-26-11-3-6-18-16(24)14-13-25-15(21-14)12-22-7-9-23(10-8-22)17-19-4-2-5-20-17/h2,4-5,13H,3,6-12H2,1H3,(H,18,24)
• InChIKey: PJOMXCFVQNMPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[3-(methylthio)propyl]-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.246392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7205876
• LogD (pH = 7.4): 0.88898325
• Log P: 0.8916189
• 摩尔折射率: 103.2364 cm^3
• 极化性: 38.56916 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.59
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7