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

• ChemBase编号: 734717
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H20N6O3/c1-12-10-22(16(25)19-14(12)24)11-13(23)20-6-3-7-21(9-8-20)15-17-4-2-5-18-15/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,24,25)
• InChIKey: HNICTHBKASYZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{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: 5-methyl-1-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[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: 10.001405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5663929
• LogD (pH = 7.4): -0.5652976
• Log P: -0.5641964
• 摩尔折射率: 90.9476 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3