6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 500620
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C20H23N5O2/c1-25(14-18-12-21-8-9-22-18)13-15-3-5-16(6-4-15)20-23-17(7-10-27-2)11-19(26)24-20/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: INNZVRKGBHIXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(2-methoxyethyl)-2-(4-{[methyl(2-pyrazinylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.072318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59326065
• LogD (pH = 7.4): 0.44673854
• Log P: 0.5153364
• 摩尔折射率: 105.3189 cm^3
• 极化性: 39.70856 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.94
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8