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

• ChemBase编号: 738502
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC(C)C)c1cnc(NC(Cc2cnccc2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NC(Cc1cccnc1)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)9-18-23-19(25-24-18)16-6-7-17(21-12-16)22-14(3)10-15-5-4-8-20-11-15/h4-8,11-14H,9-10H2,1-3H3,(H,21,22)
• InChIKey: CXRDZEDSHLTPNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 110.1565 cm^3
• 极化性: 37.385654 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.330256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4883053
• LogD (pH = 7.4): 3.8537586
• Log P: 3.8602078

Provided by Chembridge

• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.16