2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide

• ChemBase编号: 665248
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(NC(C(=O)NC)c2ccccc2)cc(nc1N)C
• Canonical SMILES: CNC(=O)C(c1ccccc1)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H17N5O/c1-9-8-11(19-14(15)17-9)18-12(13(20)16-2)10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,16,20)(H3,15,17,18,19)
• InChIKey: PMPREMJULXGMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide
• 别名: 2-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.448346
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9093379
• LogD (pH = 7.4): 0.23637198
• Log P: 0.9293475
• 摩尔折射率: 79.6289 cm^3
• 极化性: 28.905102 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.04
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4