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

• ChemBase编号: 737443
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1CNCc1cnc(nc1)c1cc(ccc1)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-14-4-2-5-16(8-14)19-23-10-15(11-24-19)9-22-13-18-25-20(26-27-18)17-6-3-7-21-12-17/h2-8,10-12,22H,9,13H2,1H3
• InChIKey: RZGWMCSNLIFFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4289477
• LogD (pH = 7.4): 3.2308118
• Log P: 3.261077
• 摩尔折射率: 124.2325 cm^3
• 极化性: 39.87612 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.54
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6