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

• ChemBase编号: 651172
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n2c(n1)cccc2)CN(C(c1cnccc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-16(17-8-7-10-22-14-17)24(2)15-18-20(21(27)25-11-5-6-12-25)23-19-9-3-4-13-26(18)19/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3
• InChIKey: HPLNGGAERPDHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)ethyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)ethyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-pyridin-3-yl-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): -0.15521976
• LogD (pH = 7.4): 1.3845631
• Log P: 1.6339632
• 摩尔折射率: 107.2719 cm^3
• 极化性: 40.34526 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.32
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5