2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 704178
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(c(CC(=O)N3C(C(=O)N4CCCC4)CNCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H25N5O2/c1-14-5-4-9-23-15(12-21-18(14)23)11-17(25)24-10-6-20-13-16(24)19(26)22-7-2-3-8-22/h4-5,9,12,16,20H,2-3,6-8,10-11,13H2,1H3
• InChIKey: PYURTJRVPXUENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]ethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 17.850958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6953914
• LogD (pH = 7.4): -0.5465055
• Log P: -0.32865202
• 摩尔折射率: 99.5202 cm^3
• 极化性: 37.803646 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3