2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 430088
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(c(CC(=O)N3CCC(Oc4ncccn4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-14-4-2-9-24-15(13-22-18(14)24)12-17(25)23-10-5-16(6-11-23)26-19-20-7-3-8-21-19/h2-4,7-9,13,16H,5-6,10-12H2,1H3
• InChIKey: HOBXRAIJHUMBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 8-methyl-3-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}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): 0.084333144
• LogD (pH = 7.4): 0.82732004
• Log P: 0.87861663
• 摩尔折射率: 98.3728 cm^3
• 极化性: 36.922318 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4