2-[3-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]acetamide

• ChemBase编号: 443094
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12C(N(Cc3cc(OCC(=O)N)ccc3)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-2-15-17-14(19-11-20-17)6-7-21(15)9-12-4-3-5-13(8-12)23-10-16(18)22/h3-5,8,11,15H,2,6-7,9-10H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: XVLXUSOZQUISGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-ethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenoxy]acetamide
• 别名: 2-{3-[(4-ethyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 12.998515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7414614
• LogD (pH = 7.4): 0.73606855
• Log P: 0.9379618
• 摩尔折射率: 88.3313 cm^3
• 极化性: 34.067886 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.07
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6