2-{2-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]phenoxy}acetamide

• ChemBase编号: 384320
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(c(nc(c1)c1c(OCC(=O)N)cccc1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1ccccc1OCC(=O)N
• InChI: InChI=1S/C18H16N6O2/c1-10-17(23-9-22-10)12-6-14(24-18(21)13(12)7-19)11-4-2-3-5-15(11)26-8-16(20)25/h2-6,9H,8H2,1H3,(H2,20,25)(H2,21,24)(H,22,23)
• InChIKey: FIQRKAIBUILRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{2-[6-amino-5-cyano-4-(5-methyl-3H-imidazol-4-yl)pyridin-2-yl]phenoxy}acetamide
• 别名: 2-{2-[6-amino-5-cyano-4-(4-methyl-1H-imidazol-5-yl)pyridin-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.162787
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.09617519
• LogD (pH = 7.4): 0.48161662
• Log P: 0.5037729
• 摩尔折射率: 96.3308 cm^3
• 极化性: 38.44794 Å^3
• 极化表面积: 143.7 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: 1.94
• LOG S: -3.66
• 极化表面积: 143.7 Å^2
• 可自由旋转的化学键: 5