2-[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 326560
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-2-7-21-8-10-22(11-9-21)17-19-6-4-14(20-17)15-12-13(16(23)24)3-5-18-15/h3-6,12H,2,7-11H2,1H3,(H,23,24)
• InChIKey: YSUCGXDQNKUPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5915816
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3054601
• LogD (pH = 7.4): -0.38257813
• Log P: -0.3049842
• 摩尔折射率: 91.9111 cm^3
• 极化性: 35.752182 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5