N-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 483884
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(nc(cc1NCCNC(=O)C)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-11-10-14(17-9-8-16-12(2)20)19-15(18-11)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: KKTRCNRLWVRURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}acetamide
• 别名: N-{2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.638435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.010743
• LogD (pH = 7.4): 1.8275728
• Log P: 1.8601356
• 摩尔折射率: 90.6258 cm^3
• 极化性: 30.286457 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.13
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5