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

• ChemBase编号: 687898
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(nccc1OCC)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCOc1ccnc(n1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2/c1-3-20-12-5-7-15-13(18-12)14-6-4-10-16-9(2)8-11(19)17-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,15,18)(H,16,17,19)
• InChIKey: LMVOCYVWQHIRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5550452
• LogD (pH = 7.4): 0.6198175
• Log P: 0.62622434
• 摩尔折射率: 77.6965 cm^3
• 极化性: 27.938364 Å^3
• 极化表面积: 88.5 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.19
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6