N-benzyl-N-methyl-3-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 610551
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(nc2n(c1CNCCOc1cnccc1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nc2n(c1CNCCOc1cccnc1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H25N5O2/c1-28(18-19-8-3-2-4-9-19)24(30)23-21(29-14-6-5-11-22(29)27-23)17-26-13-15-31-20-10-7-12-25-16-20/h2-12,14,16,26H,13,15,17-18H2,1H3
• InChIKey: NJXFCUNBJADMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(3-pyridinyloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55234355
• LogD (pH = 7.4): 1.2388642
• Log P: 2.0725925
• 摩尔折射率: 120.5696 cm^3
• 极化性: 45.823845 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9