N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 323796
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H21N3O/c1-12-10-20-11-15(8-9-16(20)18-12)17(21)19-13(2)14-6-4-3-5-7-14/h6,8-11,13H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: QHCQFNFSARUCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.38864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5133481
• LogD (pH = 7.4): 2.1475227
• Log P: 2.1684685
• 摩尔折射率: 85.4398 cm^3
• 极化性: 31.646759 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.1
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3