4-ethyl-6-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 499836
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(occ1CN1CCN(c2cc(ncn2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-17-12-19(22-15-21-17)25-10-8-24(9-11-25)13-18-14-26-20(23-18)16-6-4-3-5-7-16/h3-7,12,14-15H,2,8-11,13H2,1H3
• InChIKey: NESOMWIJJKMOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9493561
• LogD (pH = 7.4): 3.1615252
• Log P: 3.203869
• 摩尔折射率: 112.6343 cm^3
• 极化性: 39.13364 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.04
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5