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

• ChemBase编号: 486258
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C14H20N6O/c1-4-11-8-17-10(3)19-13(11)15-5-6-16-14-18-9(2)7-12(21)20-14/h7-8H,4-6H2,1-3H3,(H,15,17,19)(H2,16,18,20,21)
• InChIKey: RDIWBQAXHKRGNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102519
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8288191
• LogD (pH = 7.4): 1.5795535
• Log P: 1.6131288
• 摩尔折射率: 84.2694 cm^3
• 极化性: 30.06162 Å^3
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.79
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6