3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 855325
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1c(nc2c1cccc2)CC
• Canonical SMILES: CCc1nc2c(n1CCC(=O)Nc1cnc3n1CCCC3)cccc2
• InChI: InChI=1S/C19H23N5O/c1-2-16-21-14-7-3-4-8-15(14)23(16)12-10-19(25)22-18-13-20-17-9-5-6-11-24(17)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,22,25)
• InChIKey: VNUNGGPQBAVRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 3-(2-ethyl-1H-benzimidazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.165162
• LogD (pH = 7.4): 2.3966646
• Log P: 2.445212
• 摩尔折射率: 97.0359 cm^3
• 极化性: 37.858257 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5