2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 396366
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(N2CCN(c3nccnc3)CC2)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C15H19N5O3/c1-10-13(11(2)23-18-10)14(15(21)22)20-7-5-19(6-8-20)12-9-16-3-4-17-12/h3-4,9,14H,5-8H2,1-2H3,(H,21,22)
• InChIKey: YALDXSGKHSBYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.830364
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9738458
• LogD (pH = 7.4): -3.0496511
• Log P: -1.8618103
• 摩尔折射率: 84.1621 cm^3
• 极化性: 31.221294 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.15
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4