5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 534806
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC(c2cn(nc2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-14(17-12-23-27(2)13-17)24-19-9-6-16(11-22-19)21-25-20(26-29-21)10-15-4-7-18(28-3)8-5-15/h4-9,11-14H,10H2,1-3H3,(H,22,24)
• InChIKey: BAAMIDMQKXPOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.624783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2881925
• LogD (pH = 7.4): 3.3937597
• Log P: 3.3952954
• 摩尔折射率: 133.8704 cm^3
• 极化性: 41.673836 Å^3
• 极化表面积: 90.89 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: 2.61
• LOG S: -5.8
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6