N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 733608
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(c1)CNC(=O)C(N1CCOCC1)c1cnccc1)ccc(c2)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H23N5O2/c1-15-4-5-18-23-17(14-25(18)13-15)12-22-20(26)19(16-3-2-6-21-11-16)24-7-9-27-10-8-24/h2-6,11,13-14,19H,7-10,12H2,1H3,(H,22,26)
• InChIKey: KXDNNDHUIDTQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.24165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13478354
• LogD (pH = 7.4): 0.66233385
• Log P: 0.69081277
• 摩尔折射率: 103.0771 cm^3
• 极化性: 39.328556 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 0.38
• LOG S: -0.89
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5