5-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine

• ChemBase编号: 834881
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: c1(cc(sc1)CN1CCNCC1)c1cncnc1
• Canonical SMILES: N1CCN(CC1)Cc1scc(c1)c1cncnc1
• InChI: InChI=1S/C13H16N4S/c1-3-17(4-2-14-1)8-13-5-11(9-18-13)12-6-15-10-16-7-12/h5-7,9-10,14H,1-4,8H2
• InChIKey: UHDVXCOVNOVLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine
• IUPAC传统名: 5-[5-(piperazin-1-ylmethyl)thiophen-3-yl]pyrimidine
• 别名: 5-[5-(piperazin-1-ylmethyl)-3-thienyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1801512
• LogD (pH = 7.4): -0.84240544
• Log P: 1.0153106
• 摩尔折射率: 74.0465 cm^3
• 极化性: 29.686834 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3