3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 756772
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(c3ncccc3C)CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-16-5-4-9-21-20(16)24-13-11-23(12-14-24)19(26)8-7-17-15-25-10-3-2-6-18(25)22-17/h2-6,9-10,15H,7-8,11-14H2,1H3
• InChIKey: KYQSRUKMSFMDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-{3-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.086110495
• LogD (pH = 7.4): 1.8421984
• Log P: 1.9846381
• 摩尔折射率: 102.7832 cm^3
• 极化性: 38.254585 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.31
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4