2,5-dimethyl-3-(4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 582304
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2nc(cnc2C)C)CC1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-13-11-21-15(3)19(22-13)25-9-7-24(8-10-25)12-17-16(4)26-20(23-17)18-6-5-14(2)27-18/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: SLTXVIQZMYOMMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9105642
• LogD (pH = 7.4): 2.7145944
• Log P: 2.745439
• 摩尔折射率: 118.7167 cm^3
• 极化性: 41.260246 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: 3.22
• LOG S: -4.8
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4