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

• ChemBase编号: 502682
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(C(=O)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)C(=O)C)cccc2C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-15-4-3-5-25-17(14-22-6-8-23(9-7-22)16(2)26)18(21-19(15)25)20(27)24-10-12-28-13-11-24/h3-5H,6-14H2,1-2H3
• InChIKey: IOWSHHSKSLDJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazin-1-yl)ethanone
• 别名: 3-[(4-acetyl-1-piperazinyl)methyl]-8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86885285
• LogD (pH = 7.4): -0.33966345
• Log P: -0.32627508
• 摩尔折射率: 107.2934 cm^3
• 极化性: 40.149635 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: 0.15
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3