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

• ChemBase编号: 777195
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc(on1)CCNCc1cnc(nc1)c1cc(ccc1)C)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H20N6O/c1-15-5-4-6-17(11-15)20-24-13-16(14-25-20)12-22-10-8-19-26-21(27-28-19)18-7-2-3-9-23-18/h2-7,9,11,13-14,22H,8,10,12H2,1H3
• InChIKey: XLLDNSNYFWDKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0012071
• LogD (pH = 7.4): 2.7187274
• Log P: 3.8389702
• 摩尔折射率: 128.5599 cm^3
• 极化性: 41.64898 Å^3
• 极化表面积: 89.62 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.42
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 7