2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}benzamide

• ChemBase编号: 391562
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(ccc(c1)C)NCC)c1nccnc1
• Canonical SMILES: CCNc1ccc(cc1C(=O)NCc1cc(=O)[nH]c(n1)c1cnccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-3-21-15-5-4-12(2)8-14(15)19(27)23-10-13-9-17(26)25-18(24-13)16-11-20-6-7-22-16/h4-9,11,21H,3,10H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: PTRZZUPFZKIIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}benzamide
• IUPAC传统名: 2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1H-pyrimidin-4-yl]methyl}benzamide
• 别名: 2-(ethylamino)-5-methyl-N-[(6-oxo-2-pyrazin-2-yl-1,6-dihydropyrimidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.690017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0058904
• LogD (pH = 7.4): 0.99067104
• Log P: 1.0099055
• 摩尔折射率: 104.4526 cm^3
• 极化性: 37.738873 Å^3
• 极化表面积: 108.37 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: 3
• Log P: 0.66
• LOG S: -2.42
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6