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

• ChemBase编号: 341423
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(noc1C)CN(Cc1cnc(c2c3c(ccc2)cccc3)nc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-14-23-19(24-26-14)13-25(2)12-15-10-21-20(22-11-15)18-9-5-7-16-6-3-4-8-17(16)18/h3-11H,12-13H2,1-2H3
• InChIKey: GGFQUBLRJKPXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4676893
• LogD (pH = 7.4): 3.559222
• Log P: 3.5605233
• 摩尔折射率: 112.3064 cm^3
• 极化性: 39.86094 Å^3
• 极化表面积: 67.94 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: 3.17
• LOG S: -3.42
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5