N-benzyl-3-({[1-(4-fluorophenyl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 556601
• 分子式: C26H27FN4O
• 平均质量: 430.5171832
• 单一同位素质量: 430.21688972
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1ccc(cc1)F)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H27FN4O/c1-3-22(20-12-14-21(27)15-13-20)28-17-23-25(29-24-11-7-8-16-31(23)24)26(32)30(2)18-19-9-5-4-6-10-19/h4-16,22,28H,3,17-18H2,1-2H3
• InChIKey: QULXSCUSIJKTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[1-(4-fluorophenyl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[1-(4-fluorophenyl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[1-(4-fluorophenyl)propyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8998924
• LogD (pH = 7.4): 3.6327124
• Log P: 4.452488
• 摩尔折射率: 125.9461 cm^3
• 极化性: 47.532032 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.31
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7