{[4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl}dimethylamine

• ChemBase编号: 710044
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CC(CN(C)C)COCC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-13-7-14(16-11-15-13)18-5-6-19-10-12(9-18)8-17(2)3/h7,11-12H,4-6,8-10H2,1-3H3
• InChIKey: YQKZENUWLGAVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• 别名: 1-[4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.343209
• LogD (pH = 7.4): -0.48571965
• Log P: 1.4380728
• 摩尔折射率: 78.3338 cm^3
• 极化性: 29.49986 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: 0.68
• LOG S: -0.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4