({4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 729248
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(c(c(nc1N1CCCC1)C)C)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)c1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-14-15(2)19-18(22-7-5-6-8-22)20-17(14)23-9-10-24-13-16(12-23)11-21(3)4/h16H,5-13H2,1-4H3
• InChIKey: BCVDLTKPDAQSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: 1-[4-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.501381
• LogD (pH = 7.4): 0.24253923
• Log P: 2.4435856
• 摩尔折射率: 100.6637 cm^3
• 极化性: 37.201073 Å^3
• 极化表面积: 44.73 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: 2.45
• LOG S: -2.72
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4