2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 626401
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-14-25-15-18(9-10-20(25)23-16)21(26)22-11-5-13-24-12-4-7-17-6-2-3-8-19(17)24/h2-3,6,8-10,14-15H,4-5,7,11-13H2,1H3,(H,22,26)
• InChIKey: AULUHQUIGCKXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4709489
• LogD (pH = 7.4): 2.393135
• Log P: 2.4194176
• 摩尔折射率: 105.7966 cm^3
• 极化性: 38.86341 Å^3
• 极化表面积: 49.64 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.57
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5