2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 778444
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H19N7O/c17-13(24)9-23-7-5-19-15(23)11-2-1-6-22(8-11)16-12-3-4-18-14(12)20-10-21-16/h3-5,7,10-11H,1-2,6,8-9H2,(H2,17,24)(H,18,20,21)
• InChIKey: QGTYXHZEFWUREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-{2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.558798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8629129
• LogD (pH = 7.4): 0.25200015
• Log P: 0.543382
• 摩尔折射率: 90.3447 cm^3
• 极化性: 33.936745 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.4
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4