6-methyl-5-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 503709
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c1-11-12(14(24)20-16(25)19-11)10-13(23)21-6-3-7-22(9-8-21)15-17-4-2-5-18-15/h2,4-5H,3,6-10H2,1H3,(H2,19,20,24,25)
• InChIKey: QYCBJVNVFHUUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9416549
• LogD (pH = 7.4): -0.9407265
• Log P: -0.93945616
• 摩尔折射率: 92.0518 cm^3
• 极化性: 33.804844 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3