N-benzyl-3-({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 723745
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1c(nn(c1)C)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cn1cc(c(n1)C)C(NCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C24H28N6O/c1-17(20-16-29(4)27-18(20)2)25-14-21-23(26-22-12-8-9-13-30(21)22)24(31)28(3)15-19-10-6-5-7-11-19/h5-13,16-17,25H,14-15H2,1-4H3
• InChIKey: YJZRCEHIBWZZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-({[1-(1,3-dimethylpyrazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2102077
• LogD (pH = 7.4): 1.8916757
• Log P: 2.3464937
• 摩尔折射率: 134.7006 cm^3
• 极化性: 46.37153 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.92
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7