2,2-dimethyl-3-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol

• ChemBase编号: 435481
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(onc1C(C)C)c1cnc(NCC(CO)(C)C)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)c1onc(n1)C(C)C)(C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)13-18-14(21-19-13)11-5-6-12(16-7-11)17-8-15(3,4)9-20/h5-7,10,20H,8-9H2,1-4H3,(H,16,17)
• InChIKey: HHQVJEYHVMLKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-1-ol
• IUPAC传统名: 3-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}-2,2-dimethylpropan-1-ol
• 别名: 3-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.087994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.765966
• LogD (pH = 7.4): 2.887436
• Log P: 2.8892398
• 摩尔折射率: 93.8689 cm^3
• 极化性: 31.235662 Å^3
• 极化表面积: 84.07 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.03
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5