2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 713933
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12n(c(cn1)CC(=O)NCCCN1c3c(CCC1)cccc3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-17-7-4-14-26-19(16-24-22(17)26)15-21(27)23-11-6-13-25-12-5-9-18-8-2-3-10-20(18)25/h2-4,7-8,10,14,16H,5-6,9,11-13,15H2,1H3,(H,23,27)
• InChIKey: ODPLLGFNSZJMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.824433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.616018
• LogD (pH = 7.4): 2.6451316
• Log P: 2.7016354
• 摩尔折射率: 110.1752 cm^3
• 极化性: 40.919388 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6