2-{2-[4-(dimethylcarbamoyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 520773
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C17H20N6O3/c1-21(2)17(26)23-9-7-22(8-10-23)16-19-6-4-13(20-16)14-11-12(15(24)25)3-5-18-14/h3-6,11H,7-10H2,1-2H3,(H,24,25)
• InChIKey: REQHRWQDKKFZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(dimethylcarbamoyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(dimethylcarbamoyl)piperazin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-(2-{4-[(dimethylamino)carbonyl]piperazin-1-yl}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6442807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0245268
• LogD (pH = 7.4): -2.4640136
• Log P: 0.60436463
• 摩尔折射率: 95.3798 cm^3
• 极化性: 36.6035 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3