2-[2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 499450
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: n1(nccc1)c1cc(CNc2nc(c3cc(C(=O)O)ccn3)ccn2)ccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H16N6O2/c27-19(28)15-5-8-21-18(12-15)17-6-9-22-20(25-17)23-13-14-3-1-4-16(11-14)26-10-2-7-24-26/h1-12H,13H2,(H,27,28)(H,22,23,25)
• InChIKey: AHIQUJXPVOHHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[3-(pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(1H-pyrazol-1-yl)benzyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6727653
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.96284187
• LogD (pH = 7.4): -0.47661617
• Log P: 2.5110781
• 摩尔折射率: 105.3279 cm^3
• 极化性: 40.573696 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6