2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 527506
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2nc(N(C)C)cnc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-21(2)14-8-18-9-15(20-14)22-6-3-4-12(10-22)16-19-5-7-23(16)11-13(17)24/h5,7-9,12H,3-4,6,10-11H2,1-2H3,(H2,17,24)
• InChIKey: JWKXFIXTBYBJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[6-(dimethylamino)-2-pyrazinyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.361205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64382625
• LogD (pH = 7.4): 0.17007872
• Log P: 0.26782483
• 摩尔折射率: 93.0696 cm^3
• 极化性: 34.228603 Å^3
• 极化表面积: 93.17 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.01
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5