methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 739955
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1(c(CN(Cc2nc(on2)C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1noc(n1)C
• InChI: InChI=1S/C14H16N6O/c1-11-17-13(18-21-11)10-19(2)9-12-5-3-8-20(12)14-15-6-4-7-16-14/h3-8H,9-10H2,1-2H3
• InChIKey: JHAXLDYQLPYRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2984697
• LogD (pH = 7.4): 1.5652434
• Log P: 1.569967
• 摩尔折射率: 90.021 cm^3
• 极化性: 29.387686 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.71
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5