3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide

• ChemBase编号: 828089
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc3n(c2)c(ccc3)C)C)CC1
• Canonical SMILES: O=C(NCc1cn2c(n1)cccc2C)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-4-3-5-16-19-14(11-21(13)16)10-18-17(22)6-8-20(2)15-7-9-25(23,24)12-15/h3-5,11,15H,6-10,12H2,1-2H3,(H,18,22)
• InChIKey: GAQRUNGNBQTZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.146065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2490265
• LogD (pH = 7.4): -1.288247
• Log P: -1.1062075
• 摩尔折射率: 97.1605 cm^3
• 极化性: 37.832157 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.63
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 6