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

• ChemBase编号: 624934
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c22-10-9-20-5-7-21(8-6-20)16-18-4-2-13(19-16)14-11-12(15(23)24)1-3-17-14/h1-4,11,22H,5-10H2,(H,23,24)
• InChIKey: GQHNNKFJIVPUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5916045
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8419431
• LogD (pH = 7.4): -2.1318057
• Log P: -1.8470967
• 摩尔折射率: 88.9308 cm^3
• 极化性: 34.54412 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.67
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5