N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 785343
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1c(cc(o1)CN(C(=O)CN1CCN(c2ncccn2)CC1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N7O2/c1-25(14-17-12-18(24-29-17)16-4-2-5-21-13-16)19(28)15-26-8-10-27(11-9-26)20-22-6-3-7-23-20/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: IGBNNNVDHJIDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.24551047
• LogD (pH = 7.4): 0.61914927
• Log P: 0.62650067
• 摩尔折射率: 109.3866 cm^3
• 极化性: 42.053764 Å^3
• 极化表面积: 91.49 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: 0
• Log P: 0.16
• LOG S: -3.52
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6