2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 501684
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(c(CC(=O)N3C(C(=O)N4CCOCC4)CNCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H25N5O3/c1-14-3-2-5-23-15(12-21-18(14)23)11-17(25)24-6-4-20-13-16(24)19(26)22-7-9-27-10-8-22/h2-3,5,12,16,20H,4,6-11,13H2,1H3
• InChIKey: BDHOBAXDOSWYJG-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-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 8-methyl-3-{2-[2-(4-morpholinylcarbonyl)-1-piperazinyl]-2-oxoethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 17.807993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3196883
• LogD (pH = 7.4): -1.1708031
• Log P: -0.95294994
• 摩尔折射率: 101.0537 cm^3
• 极化性: 38.5185 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3