N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 698342
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1cccs1)C)CNC(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C24H26N4O2S/c1-18(14-25-24(29)22-17-28-11-4-3-10-23(28)26-22)30-20-8-5-7-19(13-20)15-27(2)16-21-9-6-12-31-21/h3-13,17-18H,14-16H2,1-2H3,(H,25,29)
• InChIKey: FPRJZTFLPPMGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.644629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0908301
• LogD (pH = 7.4): 2.8634536
• Log P: 3.859092
• 摩尔折射率: 124.5557 cm^3
• 极化性: 47.21295 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.03
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9