N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 729195
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12C(C(=O)NCCn3c(ncc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-2-11-15-5-7-20(11)8-6-17-14(21)13-12-10(3-4-16-13)18-9-19-12/h5,7,9,13,16H,2-4,6,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HYLLCNZUZAYSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8650403
• LogD (pH = 7.4): -0.9275466
• Log P: -0.63263637
• 摩尔折射率: 78.7432 cm^3
• 极化性: 30.150276 Å^3
• 极化表面积: 87.63 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: 3
• Log P: -1.96
• LOG S: -0.94
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5