1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 493994
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c23-13-3-9-22(16(25)19-13)10-4-14(24)20-7-2-8-21(12-11-20)15-17-5-1-6-18-15/h1,3,5-6,9H,2,4,7-8,10-12H2,(H,19,23,25)
• InChIKey: LPVPIAJEYOTWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-[3-oxo-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7249407
• LogD (pH = 7.4): -0.724623
• Log P: -0.72273415
• 摩尔折射率: 91.2899 cm^3
• 极化性: 33.804844 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.72
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4