2-phenyl-6-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}imidazo[1,2-a]pyridine

• ChemBase编号: 633690
• 分子式: C21H17N3OS
• 平均质量: 359.44418
• 单一同位素质量: 359.10923318
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H17N3OS/c25-21(23-10-8-19-16(12-23)9-11-26-19)17-6-7-20-22-18(14-24(20)13-17)15-4-2-1-3-5-15/h1-7,9,11,13-14H,8,10,12H2
• InChIKey: RJWSWHAOJHSREB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7648742
• Log P: 3.7678607
• 摩尔折射率: 104.4949 cm^3
• 极化性: 40.112003 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.580511

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0