6-chloro-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 473766
• 分子式: C18H26ClN5O
• 平均质量: 363.88494
• 单一同位素质量: 363.18258816
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C18H26ClN5O/c1-13(23-10-8-22(3)9-11-23)6-7-20-18(25)17-14(2)21-16-5-4-15(19)12-24(16)17/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)
• InChIKey: LRQZTLGKVXDXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-2-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2199907
• LogD (pH = 7.4): -0.44368583
• Log P: 0.83158064
• 摩尔折射率: 102.5387 cm^3
• 极化性: 38.674118 Å^3
• 极化表面积: 52.88 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: 1
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5