[(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 675273
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H20N4O2/c1-10-13(11(2)20-17-10)8-18(3)7-12-5-15-14(9-19-4)16-6-12/h5-6H,7-9H2,1-4H3
• InChIKey: WZBZJQXBSCZPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(methoxymethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48576933
• LogD (pH = 7.4): 0.7123306
• Log P: 0.80343467
• 摩尔折射率: 78.1386 cm^3
• 极化性: 29.074371 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -0.38
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6