4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 750330
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(ncc(c1)CN(c1c(C(=O)O)cncn1)C)c1c(C)cccc1
• Canonical SMILES: CN(c1ncncc1C(=O)O)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C17H17N5O2/c1-12-5-3-4-6-15(12)22-10-13(7-20-22)9-21(2)16-14(17(23)24)8-18-11-19-16/h3-8,10-11H,9H2,1-2H3,(H,23,24)
• InChIKey: ILNGANCYNMFZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]pyrimidine-5-carboxylic acid
• 别名: 4-(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.495228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3251073
• LogD (pH = 7.4): -0.19387713
• Log P: 1.6409006
• 摩尔折射率: 92.7361 cm^3
• 极化性: 34.124016 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5