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

• ChemBase编号: 571185
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19(27)15-6-8-21-18(14-15)17-7-9-22-20(23-17)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,26,27)
• InChIKey: WTAAUKSABXMSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.748869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5249125
• LogD (pH = 7.4): 0.08661765
• Log P: 2.8596113
• 摩尔折射率: 103.137 cm^3
• 极化性: 39.4361 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: 2.83
• LOG S: -4.25
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4