N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 336074
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-20(11-13-5-4-7-17-9-13)12-16(22)19-15-10-18-14-6-2-3-8-21(14)15/h4-5,7,9-10H,2-3,6,8,11-12H2,1H3,(H,19,22)
• InChIKey: WYCXIEIVCJOALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.429486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.15646
• LogD (pH = 7.4): 0.50731826
• Log P: 0.5983888
• 摩尔折射率: 85.8475 cm^3
• 极化性: 32.407364 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.16
• LOG S: -1.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5