N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 829485
• 分子式: C23H27N7OS
• 平均质量: 449.57178
• 单一同位素质量: 449.19977952
• SMILES: c1(nc2n(c1CNCCSc1ncn[nH]1)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCSc1ncn[nH]1)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C23H27N7OS/c1-17-7-6-12-30-19(15-24-11-14-32-23-25-16-26-28-23)20(27-21(17)30)22(31)29(2)13-10-18-8-4-3-5-9-18/h3-9,12,16,24H,10-11,13-15H2,1-2H3,(H,25,26,28)
• InChIKey: MTUIULYEUMVBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1901407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37278193
• LogD (pH = 7.4): 1.7532923
• Log P: 1.8245144
• 摩尔折射率: 131.3564 cm^3
• 极化性: 48.64898 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.59
• LOG S: -5.38
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 10