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

• ChemBase编号: 356937
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14(11-19(25)21-2)23(3)20(26)16-9-10-18-22-17(13-24(18)12-16)15-7-5-4-6-8-15/h4-10,12-14H,11H2,1-3H3,(H,21,25)
• InChIKey: ZWYVVHKGAXDQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4508871
• LogD (pH = 7.4): 1.6359222
• Log P: 1.6389221
• 摩尔折射率: 101.4941 cm^3
• 极化性: 39.329334 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5