N,8-dimethyl-N-(2-phenylethyl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 561592
• 分子式: C26H28N4OS
• 平均质量: 444.59172
• 单一同位素质量: 444.19838254
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1Cc2c(scc2)CC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCc3c(C1)ccs3)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C26H28N4OS/c1-19-7-6-13-30-22(18-29-15-11-23-21(17-29)12-16-32-23)24(27-25(19)30)26(31)28(2)14-10-20-8-4-3-5-9-20/h3-9,12-13,16H,10-11,14-15,17-18H2,1-2H3
• InChIKey: GVLPNBWMUMSUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9981136
• LogD (pH = 7.4): 4.3628817
• Log P: 4.508589
• 摩尔折射率: 132.1877 cm^3
• 极化性: 49.331345 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.28
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6