(2S)-2-acetamido-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 544190
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(c2c(CNC(=O)[C@@H](NC(=O)C)Cc3nc[nH]c3)cccn2)cncc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cccnc1n1cncc1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H19N7O2/c1-12(25)23-15(7-14-9-19-10-22-14)17(26)21-8-13-3-2-4-20-16(13)24-6-5-18-11-24/h2-6,9-11,15H,7-8H2,1H3,(H,19,22)(H,21,26)(H,23,25)/t15-/m0/s1
• InChIKey: XEMWIKQATPBLQD-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.203494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1443553
• LogD (pH = 7.4): -0.9851776
• Log P: -0.9110288
• 摩尔折射率: 104.3736 cm^3
• 极化性: 35.76456 Å^3
• 极化表面积: 117.59 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: 5
• 质子供体: 3
• Log P: -1.83
• LOG S: -1.52
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7