4-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 719885
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(ncc(c(n1)CC)C)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-3-16-14(2)11-18-17(19-16)21-9-6-10-22-15(13-21)12-20-7-4-5-8-20/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: LGDYMNQTVQGUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyrrolidin-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): -0.45011634
• LogD (pH = 7.4): 1.2869254
• Log P: 2.5075612
• 摩尔折射率: 90.5267 cm^3
• 极化性: 34.22295 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4