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

• ChemBase编号: 766621
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(cnc2C)C)CC1)c1cscc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1cscc1)C
• InChI: InChI=1S/C19H23N5OS/c1-13-10-20-14(2)18(21-13)24-7-5-23(6-8-24)11-17-15(3)25-19(22-17)16-4-9-26-12-16/h4,9-10,12H,5-8,11H2,1-3H3
• InChIKey: OPQKDWXPNFUACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-(4-{[5-methyl-2-(3-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): 1.144072
• LogD (pH = 7.4): 2.060632
• Log P: 2.1028721
• 摩尔折射率: 113.8763 cm^3
• 极化性: 39.494846 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: 2.51
• LOG S: -4.21
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4