2,6-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 420733
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H20N8O2/c1-10-12(17(27)23-11(2)22-10)7-13(26)24-3-5-25(6-4-24)16-14-15(19-8-18-14)20-9-21-16/h8-9H,3-7H2,1-2H3,(H,22,23,27)(H,18,19,20,21)
• InChIKey: OHYULAZAKKGJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.124184
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1924305
• LogD (pH = 7.4): -1.0943505
• Log P: -1.0838171
• 摩尔折射率: 99.7974 cm^3
• 极化性: 36.947105 Å^3
• 极化表面积: 119.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3