2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 789193
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1(c(ncc1)C1CCN(c2nc(N(C)C)cnc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-21(2)14-9-18-10-15(20-14)22-6-3-12(4-7-22)16-19-5-8-23(16)11-13(17)24/h5,8-10,12H,3-4,6-7,11H2,1-2H3,(H2,17,24)
• InChIKey: MKGVLIKCJYHWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[6-(dimethylamino)-2-pyrazinyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.515777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8294896
• LogD (pH = 7.4): -0.008597719
• Log P: 0.111917384
• 摩尔折射率: 93.2236 cm^3
• 极化性: 34.229 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: 0.45
• LOG S: -1.99
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5