2-(4-phenylpiperazin-1-yl)-5-(thiophen-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 703477
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: n12c(nc(n1)N1CCN(CC1)c1ccccc1)[nH]c(cc2=O)Cc1sccc1
• Canonical SMILES: O=c1cc(Cc2cccs2)[nH]c2n1nc(n2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H20N6OS/c27-18-14-15(13-17-7-4-12-28-17)21-19-22-20(23-26(18)19)25-10-8-24(9-11-25)16-5-2-1-3-6-16/h1-7,12,14H,8-11,13H2,(H,21,22,23)
• InChIKey: PUQKYNOJMZQKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperazin-1-yl)-5-(thiophen-2-ylmethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-(4-phenylpiperazin-1-yl)-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-(4-phenylpiperazin-1-yl)-5-(2-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.492361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.308925
• LogD (pH = 7.4): 4.3100047
• Log P: 4.310356
• 摩尔折射率: 114.5826 cm^3
• 极化性: 40.612244 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.31
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4