2,6-dimethyl-5-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 422799
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-12-15(17(24)20-13(2)19-12)9-16(23)21-6-4-8-25-14(10-21)11-22-7-3-5-18-22/h3,5,7,14H,4,6,8-11H2,1-2H3,(H,19,20,24)
• InChIKey: RGXZTMRDIISNOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0161337
• LogD (pH = 7.4): -1.0217313
• Log P: -1.0159171
• 摩尔折射率: 104.0104 cm^3
• 极化性: 35.112793 Å^3
• 极化表面积: 88.82 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: 0.13
• LOG S: -3.14
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4