5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 508973
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2n(ccn2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1nccn1C
• InChI: InChI=1S/C19H18N6O2/c1-25-10-9-20-17(25)12-22-16-8-5-14(11-21-16)19-23-18(24-27-19)13-3-6-15(26-2)7-4-13/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: NZTXGOAJQXUZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.50967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2440243
• LogD (pH = 7.4): 2.9055023
• Log P: 2.9253428
• 摩尔折射率: 123.7915 cm^3
• 极化性: 38.76023 Å^3
• 极化表面积: 90.89 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: 2.18
• LOG S: -5.15
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5