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

• ChemBase编号: 460316
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(N2CC(CN(C)C)COCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C13H22N4O2/c1-16(2)7-11-8-17(4-5-19-9-11)12-6-13(18-3)15-10-14-12/h6,10-11H,4-5,7-9H2,1-3H3
• InChIKey: TUMSCHFQELPBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(6-methoxypyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[4-(6-methoxypyrimidin-4-yl)-1,4-oxazepan-6-yl]methyl}dimethylamine
• 别名: 1-[4-(6-methoxypyrimidin-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): -2.3549175
• LogD (pH = 7.4): -0.8717068
• Log P: 1.042953
• 摩尔折射率: 75.8921 cm^3
• 极化性: 28.43009 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.55
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4