4-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 441998
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C14H16N4O3/c19-14(20)12-8-15-10-16-13(12)18-5-3-17(4-6-18)9-11-2-1-7-21-11/h1-2,7-8,10H,3-6,9H2,(H,19,20)
• InChIKey: SRELCWFQDUSTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[4-(furan-2-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[4-(2-furylmethyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2595148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4889188
• LogD (pH = 7.4): -1.8258129
• Log P: -1.428619
• 摩尔折射率: 77.7742 cm^3
• 极化性: 28.532892 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.73
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4