N-methyl-2-[(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)formamido]acetamide

• ChemBase编号: 590639
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H21N7O3/c1-17-13(24)9-20-15(25)12-11-26-14(21-12)10-22-5-7-23(8-6-22)16-18-3-2-4-19-16/h2-4,11H,5-10H2,1H3,(H,17,24)(H,20,25)
• InChIKey: IHBLGTBIUJCWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)formamido]acetamide
• IUPAC传统名: N-methyl-2-[(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazol-4-yl)formamido]acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.182662
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3927587
• LogD (pH = 7.4): -1.2245339
• Log P: -1.2219007
• 摩尔折射率: 94.2026 cm^3
• 极化性: 34.9535 Å^3
• 极化表面积: 116.49 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: 7
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.15
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 6