[2-(1-methyl-1H-pyrazol-4-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 577659
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1CNCCc1cn(nc1)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N6O/c1-16-7-6-12-27-18(14-22-9-8-17-13-23-25(2)15-17)19(24-20(16)27)21(28)26-10-4-3-5-11-26/h6-7,12-13,15,22H,3-5,8-11,14H2,1-2H3
• InChIKey: KJANBMWQBAEDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methyl-1H-pyrazol-4-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1862115
• LogD (pH = 7.4): 0.42438522
• Log P: 1.726524
• 摩尔折射率: 123.0159 cm^3
• 极化性: 41.504967 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: 1.06
• LOG S: -4.5
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6