1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase编号: 420977
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2n3c(nc2C)cccc3)CC1)N1CCCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)S(=O)(=O)N1CCCC1)cccc2
• InChI: InChI=1S/C17H25N5O2S/c1-15-16(22-9-3-2-6-17(22)18-15)14-19-10-12-21(13-11-19)25(23,24)20-7-4-5-8-20/h2-3,6,9H,4-5,7-8,10-14H2,1H3
• InChIKey: SMYRUQHSYLDSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(pyrrolidine-1-sulfonyl)piperazine
• 别名: 2-methyl-3-{[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2062048
• LogD (pH = 7.4): -0.31617987
• Log P: -0.28153458
• 摩尔折射率: 98.9795 cm^3
• 极化性: 38.541527 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -1.96
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2