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

• ChemBase编号: 313366
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N5OS/c1-15-18(23-19(26-15)16-4-6-17(27-2)7-5-16)14-24-10-12-25(13-11-24)20-21-8-3-9-22-20/h3-9H,10-14H2,1-2H3
• InChIKey: BNMYXMJLBXBTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]pyrimidine
• 别名: 2-[4-({5-methyl-2-[4-(methylthio)phenyl]-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): 2.292388
• LogD (pH = 7.4): 3.2382855
• Log P: 3.28407
• 摩尔折射率: 120.957 cm^3
• 极化性: 42.179737 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: 2.19
• LOG S: -4.16
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4