N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 756456
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(CN(c2ncc(c3nc(no3)COC)cc2)C)c([nH]nc1C)C
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H20N6O2/c1-10-13(11(2)20-19-10)8-22(3)15-6-5-12(7-17-15)16-18-14(9-23-4)21-24-16/h5-7H,8-9H2,1-4H3,(H,19,20)
• InChIKey: OLXBJHICXNEBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.043196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0281615
• LogD (pH = 7.4): 2.1114848
• Log P: 2.1126554
• 摩尔折射率: 103.4799 cm^3
• 极化性: 33.963734 Å^3
• 极化表面积: 92.96 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.88
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5