(2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 673628
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(noc1CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1ncccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H17N7O2/c1-22(15(23)11(16)6-10-7-17-9-19-10)8-13-20-14(21-24-13)12-4-2-3-5-18-12/h2-5,7,9,11H,6,8,16H2,1H3,(H,17,19)/t11-/m0/s1
• InChIKey: AWQYEJUHRBBNMV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9134994
• LogD (pH = 7.4): -0.7109274
• Log P: -0.1310734
• 摩尔折射率: 96.5468 cm^3
• 极化性: 33.21756 Å^3
• 极化表面积: 126.82 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: 7
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 6