methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

• ChemBase编号: 5258
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: c1(cccnc1)c1ccc(o1)CNC
• Canonical SMILES: CNCc1ccc(o1)c1cccnc1
• InChI: InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
• InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine
• IUPAC传统名: methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine
• 别名: N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

登记号

• PubChem SID: 99444088; 160968687
• PubChem CID: 11229234

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9471955
• LogD (pH = 7.4): -0.29325834
• Log P: 0.94139534
• 摩尔折射率: 54.5537 cm^3
• 极化性: 22.491049 Å^3
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -2.76
• 溶解度: 3.31e-01 g/l

详细说明

DrugBank - DB07617

Drug information: experimental