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

• ChemBase编号: 452943
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1n(ccn1)C)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2)C(=O)N1CCCC1)Cc1nccn1C
• InChI: InChI=1S/C20H26N6O/c1-3-24(15-18-21-9-13-23(18)2)14-16-19(20(27)25-10-6-7-11-25)22-17-8-4-5-12-26(16)17/h4-5,8-9,12-13H,3,6-7,10-11,14-15H2,1-2H3
• InChIKey: LJUVLMQWATXXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methylimidazol-2-yl)methyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1866427
• LogD (pH = 7.4): 0.9357653
• Log P: 0.9702411
• 摩尔折射率: 106.9371 cm^3
• 极化性: 39.823547 Å^3
• 极化表面积: 58.67 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6