3-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 574232
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(c(c(nc1N)C)CC)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CCc1c(NCc2cccc(c2)C(=O)N(C)C)nc(nc1C)N
• InChI: InChI=1S/C17H23N5O/c1-5-14-11(2)20-17(18)21-15(14)19-10-12-7-6-8-13(9-12)16(23)22(3)4/h6-9H,5,10H2,1-4H3,(H3,18,19,20,21)
• InChIKey: CVNCIIMUZKBYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide
• 别名: 3-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 17.760954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2861379
• LogD (pH = 7.4): 1.5247878
• Log P: 2.078657
• 摩尔折射率: 95.5941 cm^3
• 极化性: 34.130035 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: 1.86
• LOG S: -2.54
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5