1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 609401
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(c3cc(nc(c3)C)C)CC1)cccc2
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-16-13-19(14-17(2)22-16)24-9-11-25(12-10-24)21(27)7-6-18-15-26-8-4-3-5-20(26)23-18/h3-5,8,13-15H,6-7,9-12H2,1-2H3
• InChIKey: PUTOULVKRVASDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 2-{3-[4-(2,6-dimethyl-4-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): -1.511281
• LogD (pH = 7.4): -0.49994612
• Log P: 1.1394995
• 摩尔折射率: 106.6115 cm^3
• 极化性: 40.01527 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: 2.22
• LOG S: -3.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4