2-[2-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 518096
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c1(n(cnn1)CCOC)CN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: COCCn1cnnc1CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H19N7O3/c1-23(10-15-22-20-11-24(15)7-8-27-2)17-19-6-4-13(21-17)14-9-12(16(25)26)3-5-18-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,25,26)
• InChIKey: LJFNJCLRGATEHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.650334
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.3167641
• LogD (pH = 7.4): -2.756329
• Log P: 0.2837224
• 摩尔折射率: 99.6392 cm^3
• 极化性: 37.454865 Å^3
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 8