4-[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 538656
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c(C(=O)O)cncn1)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(c1ncncc1C(=O)O)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C13H16N4O3/c1-8(2)11-4-9(16-20-11)6-17(3)12-10(13(18)19)5-14-7-15-12/h4-5,7-8H,6H2,1-3H3,(H,18,19)
• InChIKey: YWCKCAOOIGNWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}pyrimidine-5-carboxylic acid
• 别名: 4-[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4571717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25720236
• LogD (pH = 7.4): -1.2657461
• Log P: 0.58070743
• 摩尔折射率: 74.3983 cm^3
• 极化性: 26.804392 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.0
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5