3-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 418980
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)C)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1nn(c(c1)C)C)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-18-9-8-13-31-22(17-26-16-21-15-19(2)30(4)28-21)23(27-24(18)31)25(32)29(3)14-12-20-10-6-5-7-11-20/h5-11,13,15,26H,12,14,16-17H2,1-4H3
• InChIKey: NGPVJOOIRZXYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[(1,5-dimethylpyrazol-3-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[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): 1.5524783
• LogD (pH = 7.4): 2.78181
• Log P: 2.8816643
• 摩尔折射率: 140.114 cm^3
• 极化性: 48.140965 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.15
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8