N-methyl-3-(N-methyl-1-{2-methylimidazo[1,2-a]pyridin-6-yl}formamido)butanamide

• ChemBase编号: 614063
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc2n(c1)cc(n2)C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-10-8-19-9-12(5-6-13(19)17-10)15(21)18(4)11(2)7-14(20)16-3/h5-6,8-9,11H,7H2,1-4H3,(H,16,20)
• InChIKey: GPZJVPOMONRNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(N-methyl-1-{2-methylimidazo[1,2-a]pyridin-6-yl}formamido)butanamide
• IUPAC传统名: N-methyl-3-(N-methyl-1-{2-methylimidazo[1,2-a]pyridin-6-yl}formamido)butanamide
• 别名: N,2-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.520973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9134901
• LogD (pH = 7.4): -0.28343353
• Log P: -0.26278347
• 摩尔折射率: 81.3214 cm^3
• 极化性: 30.164118 Å^3
• 极化表面积: 66.71 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: 1
• Log P: -0.53
• LOG S: -2.16
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4