[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 630166
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12n(c(cn1)CNC(Cn1nc(cc1C)C)C)cccc2C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H23N5/c1-12-6-5-7-21-16(10-19-17(12)21)9-18-14(3)11-22-15(4)8-13(2)20-22/h5-8,10,14,18H,9,11H2,1-4H3
• InChIKey: ZAHXBEHOGKUJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3413852
• LogD (pH = 7.4): 0.6462237
• Log P: 1.7284082
• 摩尔折射率: 101.2555 cm^3
• 极化性: 33.78759 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.29
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 5