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

• ChemBase编号: 379540
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(nc2n(c1CNC(Cn1nc(cc1C)C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N6O/c1-16-9-8-12-28-20(14-24-18(3)15-29-19(4)13-17(2)26-29)21(25-22(16)28)23(30)27-10-6-5-7-11-27/h8-9,12-13,18,24H,5-7,10-11,14-15H2,1-4H3
• InChIKey: FLRJTJAYNFOBCV-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-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2701548
• LogD (pH = 7.4): 1.4660432
• Log P: 2.262617
• 摩尔折射率: 131.8973 cm^3
• 极化性: 45.105858 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6