2-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 607646
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1[nH]c(cc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H16N6O3/c1-25-9-12-7-11(21-22-12)8-19-16-18-5-3-13(20-16)14-6-10(15(23)24)2-4-17-14/h2-7H,8-9H2,1H3,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: YOJITZCXKZAKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6687782
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.9415463
• LogD (pH = 7.4): -2.3810394
• Log P: 0.61956996
• 摩尔折射率: 91.576 cm^3
• 极化性: 34.705906 Å^3
• 极化表面积: 125.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 125.91 Å^2
• 可自由旋转的化学键: 7