2-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 641377
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: c1(nc(n(n1)CC)CN1CCN(c2ncccn2)CC1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CN1CCN(CC1)c1ncccn1)c1csc(n1)C
• InChI: InChI=1S/C17H22N8S/c1-3-25-15(21-16(22-25)14-12-26-13(2)20-14)11-23-7-9-24(10-8-23)17-18-5-4-6-19-17/h4-6,12H,3,7-11H2,1-2H3
• InChIKey: BUIJIASEICGNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7287767
• LogD (pH = 7.4): 2.1246572
• Log P: 2.1329758
• 摩尔折射率: 124.6009 cm^3
• 极化性: 38.658997 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.0
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5