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

• ChemBase编号: 675321
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: n1(ncnc1)c1c(CNc2nc(c3cc(C(=O)O)ccn3)ccn2)cccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H15N7O2/c27-18(28)13-5-7-21-16(9-13)15-6-8-22-19(25-15)23-10-14-3-1-2-4-17(14)26-12-20-11-24-26/h1-9,11-12H,10H2,(H,27,28)(H,22,23,25)
• InChIKey: NBZFABMROCPVER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6759188
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.2766858
• LogD (pH = 7.4): -1.162995
• Log P: 1.8134173
• 摩尔折射率: 104.502 cm^3
• 极化性: 39.69095 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6