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

• ChemBase编号: 627625
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c26-18(27)14-1-7-21-17(13-14)16-4-8-22-19(23-16)25-11-9-24(10-12-25)15-2-5-20-6-3-15/h1-8,13H,9-12H2,(H,26,27)
• InChIKey: RNYOQBZMHLNQES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.644273
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0038834
• LogD (pH = 7.4): 0.98009914
• Log P: 1.0013196
• 摩尔折射率: 100.9801 cm^3
• 极化性: 38.535545 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4