3-[ethyl({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 784806
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-2-22(17-11-13-26(24,25)15-17)14-18-20(16-8-4-3-5-9-16)21-19-10-6-7-12-23(18)19/h3-10,12,17H,2,11,13-15H2,1H3
• InChIKey: PNAQAOAKCCGSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13408504
• LogD (pH = 7.4): 1.6221638
• Log P: 1.7909145
• 摩尔折射率: 104.4204 cm^3
• 极化性: 42.10696 Å^3
• 极化表面积: 54.68 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: 0
• Log P: 2.41
• LOG S: -2.94
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 5