3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 594562
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(nccc1)NC)CC
• Canonical SMILES: CCN(Cc1cccnc1NC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21(10-13-7-6-8-18-16(13)17-4)11-14-19-15(22-20-14)9-12(2)3/h6-8,12H,5,9-11H2,1-4H3,(H,17,18)
• InChIKey: IKFINLHFWBABJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3989642
• LogD (pH = 7.4): 2.79856
• Log P: 2.8059888
• 摩尔折射率: 90.6563 cm^3
• 极化性: 33.28903 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.39
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 8