N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl]acetamide

• ChemBase编号: 738355
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)C2
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H21N7O2/c1-12(27)23-16(7-14-9-21-11-22-14)19(28)26-6-4-15-17(10-26)25-18(24-15)13-3-2-5-20-8-13/h2-3,5,8-9,11,16H,4,6-7,10H2,1H3,(H,21,22)(H,23,27)(H,24,25)/t16-/m0/s1
• InChIKey: YJTHQNGIHHKOEL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-2-yl]acetamide
• 别名: N-[(1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.379317
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2773361
• LogD (pH = 7.4): -1.3789183
• Log P: -1.3260144
• 摩尔折射率: 111.8401 cm^3
• 极化性: 39.3604 Å^3
• 极化表面积: 119.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.79
• 极化表面积: 119.66 Å^2
• 可自由旋转的化学键: 5