1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 859411
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)CCn2cncn2)c2c(n1)ccs2
• InChI: InChI=1S/C15H19N7S/c1-12-18-13-2-9-23-14(13)15(19-12)21-6-3-20(4-7-21)5-8-22-11-16-10-17-22/h2,9-11H,3-8H2,1H3
• InChIKey: WFROWJCTMWDIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 2-methyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18419391
• LogD (pH = 7.4): 1.6539158
• Log P: 1.8388282
• 摩尔折射率: 103.2735 cm^3
• 极化性: 34.90538 Å^3
• 极化表面积: 62.97 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: 0.99
• LOG S: -2.05
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4