2-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 478660
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H23N5O/c1-15-5-3-6-17(13-15)19-23-18(16(2)26-19)14-24-9-11-25(12-10-24)20-21-7-4-8-22-20/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: GJUCOHVXNIIEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1556962
• LogD (pH = 7.4): 3.1209877
• Log P: 3.1692743
• 摩尔折射率: 113.2393 cm^3
• 极化性: 39.06047 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.97
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4