4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 754459
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(c(cnc1N)CC)NCc1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccc(cc1)C(=O)N(C)C)N
• InChI: InChI=1S/C16H21N5O/c1-4-12-10-19-16(17)20-14(12)18-9-11-5-7-13(8-6-11)15(22)21(2)3/h5-8,10H,4,9H2,1-3H3,(H3,17,18,19,20)
• InChIKey: PSKXEBKCYZNVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• 别名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 17.580074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69463515
• LogD (pH = 7.4): 1.7692478
• Log P: 1.9472867
• 摩尔折射率: 91.0026 cm^3
• 极化性: 32.367687 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.97
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5