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

• ChemBase编号: 855341
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(c1)CNC(=O)C(N1CCCC1)c1cnccc1)ccc(c2)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H23N5O/c1-15-6-7-18-23-17(14-25(18)13-15)12-22-20(26)19(24-9-2-3-10-24)16-5-4-8-21-11-16/h4-8,11,13-14,19H,2-3,9-10,12H2,1H3,(H,22,26)
• InChIKey: DVGXDDJDGPPBDG-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.323498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83191407
• LogD (pH = 7.4): 1.1119056
• Log P: 1.3151107
• 摩尔折射率: 101.5436 cm^3
• 极化性: 38.632683 Å^3
• 极化表面积: 62.53 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: 1.24
• LOG S: -1.51
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5