3-{imidazo[1,2-a]pyridin-2-yl}-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 627768
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n12c(nc(c1)CCC(=O)N1Cc3c(scc3)CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H17N3OS/c21-17(20-9-6-15-13(11-20)7-10-22-15)5-4-14-12-19-8-2-1-3-16(19)18-14/h1-3,7-8,10,12H,4-6,9,11H2
• InChIKey: YDUUETHAZIWVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• 别名: 5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2940578
• LogD (pH = 7.4): 2.006063
• Log P: 2.0334349
• 摩尔折射率: 87.9593 cm^3
• 极化性: 33.056606 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.73
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3