N-tert-butyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamide

• ChemBase编号: 437124
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)22-17(24)10-12-23-11-9-15-16(13-23)21-18(20-15)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: DPSNRFFWQGZQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamide
• IUPAC传统名: N-tert-butyl-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propanamide
• 别名: N-(tert-butyl)-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.256146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45979524
• LogD (pH = 7.4): 1.3341376
• Log P: 1.819292
• 摩尔折射率: 106.7409 cm^3
• 极化性: 37.75715 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5