dimethyl({[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl})amine

• ChemBase编号: 394984
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(N2CC(CN(C)C)COCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCOCC(C1)CN(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-5-6-15-9-17-13(2)18-16(15)20-7-8-21-12-14(11-20)10-19(3)4/h9,14H,5-8,10-12H2,1-4H3
• InChIKey: HKSWFXCUKJZBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-oxazepan-6-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5965829
• LogD (pH = 7.4): 0.51501036
• Log P: 2.4503636
• 摩尔折射率: 87.983 cm^3
• 极化性: 33.107277 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.6
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5