2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide

• ChemBase编号: 356568
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nc(cc(n1)C)NCC(=O)N)Nc1cc(O)ccc1
• Canonical SMILES: NC(=O)CNc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C13H15N5O2/c1-8-5-12(15-7-11(14)20)18-13(16-8)17-9-3-2-4-10(19)6-9/h2-6,19H,7H2,1H3,(H2,14,20)(H2,15,16,17,18)
• InChIKey: JRKGSOKQTCQRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide
• IUPAC传统名: 2-({2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}amino)acetamide
• 别名: N~2~-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 9.630794
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.38456795
• LogD (pH = 7.4): 0.6608339
• Log P: 0.7345285
• 摩尔折射率: 76.141 cm^3
• 极化性: 27.699171 Å^3
• 极化表面积: 113.16 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: 4
• 质子供体: 4
• Log P: 0.37
• LOG S: -2.37
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 5