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

• ChemBase编号: 421766
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(onc1c1ccncc1)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H20N6O/c1-14-4-3-5-18(10-14)19-24-12-16(13-25-19)11-23-15(2)21-26-20(27-28-21)17-6-8-22-9-7-17/h3-10,12-13,15,23H,11H2,1-2H3
• InChIKey: LGJRVBUDZUQLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(3-pyridin-4-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): 2.8986766
• LogD (pH = 7.4): 3.750314
• Log P: 3.7855725
• 摩尔折射率: 128.7264 cm^3
• 极化性: 41.718372 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: 1.17
• LOG S: -1.9
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6