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

• ChemBase编号: 702323
• 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(CCc1ncccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-24(15-10-17-8-2-4-11-22-17)16-18-20(21(27)25-12-6-7-13-25)23-19-9-3-5-14-26(18)19/h2-5,8-9,11,14H,6-7,10,12-13,15-16H2,1H3
• InChIKey: DBQPYKFZGVFEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-2-yl)ethyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[2-(pyridin-2-yl)ethyl]{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-2-pyridin-2-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): -0.84546536
• LogD (pH = 7.4): 0.91259027
• Log P: 1.5358728
• 摩尔折射率: 107.0303 cm^3
• 极化性: 40.272087 Å^3
• 极化表面积: 53.74 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: 0.79
• LOG S: -1.23
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6