1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 601630
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H28N4O/c1-5-16-13-21(10-11-22(16)14(2)3)19(24)12-17-15(4)20-18-8-6-7-9-23(17)18/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: PFWAZSZDIZRROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-[2-(3-ethyl-4-isopropyl-1-piperazinyl)-2-oxoethyl]-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7127863
• LogD (pH = 7.4): 0.69434005
• Log P: 1.6486785
• 摩尔折射率: 97.4889 cm^3
• 极化性: 37.31299 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.0
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4