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

• ChemBase编号: 849214
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(onc1CCN(Cc1cnc(nc1)c1cc(ccc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)20-23-18(24-26-20)8-9-25(4)13-16-11-21-19(22-12-16)17-7-5-6-15(3)10-17/h5-7,10-12,14H,8-9,13H2,1-4H3
• InChIKey: WVGONSIBCXQTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}){2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine
• IUPAC传统名: [2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: 2-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.400957
• LogD (pH = 7.4): 4.058336
• Log P: 4.435872
• 摩尔折射率: 114.7982 cm^3
• 极化性: 39.53669 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7