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

• ChemBase编号: 746233
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N5O2/c1-15-2-4-17(5-3-15)25-10-12-26(13-11-25)21-23-9-7-18(24-21)19-14-16(20(27)28)6-8-22-19/h2-9,14H,10-13H2,1H3,(H,27,28)
• InChIKey: SAGPUWWSHDULKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8810408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0367162
• LogD (pH = 7.4): 0.60039103
• Log P: 3.2555707
• 摩尔折射率: 108.1782 cm^3
• 极化性: 41.19987 Å^3
• 极化表面积: 82.45 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: 3.29
• LOG S: -4.75
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4