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

• ChemBase编号: 508607
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(onc1CC(C)C)c1cnc(N(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)7-15-20-17(24-21-15)14-5-6-16(18-9-14)22(3)10-13-8-19-23(4)11-13/h5-6,8-9,11-12H,7,10H2,1-4H3
• InChIKey: KOUBOQBCPBCDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3155286
• LogD (pH = 7.4): 3.3965569
• Log P: 3.397699
• 摩尔折射率: 116.2778 cm^3
• 极化性: 35.090454 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.56
• LOG S: -4.55
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5