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

• ChemBase编号: 563643
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1COC)c1cnc(N(Cc2n(ccn2)C)C(C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H22N6O2/c1-12(2)23(10-16-18-7-8-22(16)3)15-6-5-13(9-19-15)17-20-14(11-24-4)21-25-17/h5-9,12H,10-11H2,1-4H3
• InChIKey: FAXOWAPWOUWFEV-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-imidazol-2-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-methylimidazol-2-yl)methyl]pyridin-2-amine
• 别名: N-isopropyl-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-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): 1.8158925
• LogD (pH = 7.4): 2.4356072
• Log P: 2.4545875
• 摩尔折射率: 106.3972 cm^3
• 极化性: 35.883034 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: 1.18
• LOG S: -3.57
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5