4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 790919
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n12c(cnc1cccc2)CN(Cc1ccc(C(=O)Nc2cnccc2)cc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-26(16-20-14-24-21-6-2-3-12-27(20)21)15-17-7-9-18(10-8-17)22(28)25-19-5-4-11-23-13-19/h2-14H,15-16H2,1H3,(H,25,28)
• InChIKey: AYXJXZBKXDNKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(pyridin-3-yl)benzamide
• 别名: 4-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.654005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0013093919
• LogD (pH = 7.4): 1.7817103
• Log P: 2.2196329
• 摩尔折射率: 112.3458 cm^3
• 极化性: 41.64052 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6