1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 468694
• 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(c4cc(ncn4)O)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-2-6-24-15(11-20-19(13)24)9-18(26)23-7-4-14(5-8-23)16-10-17(25)22-12-21-16/h2-3,6,10-12,14H,4-5,7-9H2,1H3,(H,21,22,25)
• InChIKey: WQLYGYFJXWFAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 6-{1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44530225
• LogD (pH = 7.4): 1.188207
• Log P: 1.239584
• 摩尔折射率: 99.1247 cm^3
• 极化性: 36.843266 Å^3
• 极化表面积: 83.62 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: 0.23
• LOG S: -3.27
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 3