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

• ChemBase编号: 631845
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN(CCOC)C)cc1)c1nccnc1C
• Canonical SMILES: COCCN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1nccnc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-19(22-9-8-21-14)17-12-18(26)24-20(23-17)16-6-4-15(5-7-16)13-25(2)10-11-27-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,24,26)
• InChIKey: PFMRMJNUTVYBCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.12629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2011826
• LogD (pH = 7.4): -0.4485063
• Log P: 0.27852717
• 摩尔折射率: 105.1952 cm^3
• 极化性: 39.705017 Å^3
• 极化表面积: 79.71 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: 1
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7