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

• ChemBase编号: 484660
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1CNCCc1nc(c[nH]1)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N6O/c1-15-7-6-12-27-17(14-22-9-8-18-23-13-16(2)24-18)19(25-20(15)27)21(28)26-10-4-3-5-11-26/h6-7,12-13,22H,3-5,8-11,14H2,1-2H3,(H,23,24)
• InChIKey: QIORPXATMGZJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0233555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4161663
• LogD (pH = 7.4): 0.112081945
• Log P: 1.3330821
• 摩尔折射率: 110.9302 cm^3
• 极化性: 41.51612 Å^3
• 极化表面积: 78.32 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -4.53
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6