5-methyl-1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 734003
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O4/c1-12-8-20(16(24)18-15(12)23)11-14(22)19-5-3-7-25-13(9-19)10-21-6-2-4-17-21/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,18,23,24)
• InChIKey: UOBQLOKFQGEJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9870068
• LogD (pH = 7.4): -0.9879396
• Log P: -0.9868643
• 摩尔折射率: 99.5258 cm^3
• 极化性: 33.81793 Å^3
• 极化表面积: 96.77 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: -0.55
• LOG S: -2.57
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 4