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

• ChemBase编号: 774520
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C17H24N6O3/c1-13(24)3-6-18-16(25)14-12-26-15(21-14)11-22-7-9-23(10-8-22)17-19-4-2-5-20-17/h2,4-5,12-13,24H,3,6-11H2,1H3,(H,18,25)
• InChIKey: CPSFFIYXGUASGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245343
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.501215
• LogD (pH = 7.4): -0.33282033
• Log P: -0.3301847
• 摩尔折射率: 96.9756 cm^3
• 极化性: 36.162086 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 7