4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 370022
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2CC(OCCC2)CN2CCCCC2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-14-15(2)18-13-19-17(14)21-9-6-10-22-16(12-21)11-20-7-4-3-5-8-20/h13,16H,3-12H2,1-2H3
• InChIKey: XCQRGDMAIOGADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1731303
• LogD (pH = 7.4): 0.96217304
• Log P: 2.1672654
• 摩尔折射率: 90.8683 cm^3
• 极化性: 34.220016 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3