5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 652425
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CCOC)c1cnc(NC(c2ncccc2C)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC(c1ncccc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-5-4-9-19-17(12)13(2)21-15-7-6-14(11-20-15)18-22-16(23-25-18)8-10-24-3/h4-7,9,11,13H,8,10H2,1-3H3,(H,20,21)
• InChIKey: HKLDWPGXGQCSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.742245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8307369
• LogD (pH = 7.4): 2.9413064
• Log P: 2.9428976
• 摩尔折射率: 107.3719 cm^3
• 极化性: 36.240192 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.53
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7