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

• ChemBase编号: 484708
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1COC)c1cnc(N(Cc2cn(nc2)C)C(C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N6O2/c1-12(2)23(10-13-7-19-22(3)9-13)16-6-5-14(8-18-16)17-20-15(11-24-4)21-25-17/h5-9,12H,10-11H2,1-4H3
• InChIKey: JMYHFXCJIBLDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.479637
• LogD (pH = 7.4): 2.5502849
• Log P: 2.5512679
• 摩尔折射率: 118.1221 cm^3
• 极化性: 35.875675 Å^3
• 极化表面积: 82.1 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: 0
• Log P: 1.45
• LOG S: -3.67
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5