2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 533160
• 分子式: C13H17N7O2
• 平均质量: 303.31978
• 单一同位素质量: 303.14437282
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H17N7O2/c1-9-6-11(21)20-13(18-9)17-5-3-15-8-12(22)19-10-7-14-2-4-16-10/h2,4,6-7,15H,3,5,8H2,1H3,(H,16,19,22)(H2,17,18,20,21)
• InChIKey: FXWRVXUVMBSUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}amino)-N-(pyrazin-2-yl)acetamide
• 别名: 2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.1024475
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.0622125
• LogD (pH = 7.4): -1.7331371
• Log P: -1.5987862
• 摩尔折射率: 81.8282 cm^3
• 极化性: 30.01183 Å^3
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.74
• LOG S: -2.09
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 7