2-(thiophen-2-yl)-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 540470
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H19N7OS/c25-17(14-10-19-16(20-11-14)15-2-1-9-26-15)23-6-3-22(4-7-23)5-8-24-13-18-12-21-24/h1-2,9-13H,3-8H2
• InChIKey: FACFUHGUUDPJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-2-yl)-5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-(thiophen-2-yl)-5-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-(2-thienyl)-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27997902
• LogD (pH = 7.4): 0.46910936
• Log P: 0.4954518
• 摩尔折射率: 122.1117 cm^3
• 极化性: 37.649223 Å^3
• 极化表面积: 80.04 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: -0.72
• LOG S: -2.59
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5