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

• ChemBase编号: 331092
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(nc2n(c1CNCCCOc1cnccc1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nc2n(c1CNCCCOc1cccnc1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-29(19-20-9-3-2-4-10-20)25(31)24-22(30-15-6-5-12-23(30)28-24)18-27-14-8-16-32-21-11-7-13-26-17-21/h2-7,9-13,15,17,27H,8,14,16,18-19H2,1H3
• InChIKey: VRXYAAXBYIQZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[3-(3-pyridinyloxy)propyl]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): -0.73607856
• LogD (pH = 7.4): 1.0094056
• Log P: 2.1325521
• 摩尔折射率: 125.435 cm^3
• 极化性: 47.66645 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 10