4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 418114
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C14H16N4O2S/c19-14(20)12-7-15-10-16-13(12)18-4-2-17(3-5-18)8-11-1-6-21-9-11/h1,6-7,9-10H,2-5,8H2,(H,19,20)
• InChIKey: UTGJLPSTMJOJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(3-thienylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2569134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8868291
• LogD (pH = 7.4): -1.0767877
• Log P: -0.81537277
• 摩尔折射率: 82.4891 cm^3
• 极化性: 30.308512 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.26
• LOG S: -3.23
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4