3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 714462
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCn1c(ncc1)CC)C2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-2-17-21-8-11-24(17)10-6-18(26)25-9-5-15-16(13-25)23-19(22-15)14-4-3-7-20-12-14/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,22,23)
• InChIKey: IHANVGAVEIDRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67975867
• LogD (pH = 7.4): 0.2836527
• Log P: 0.48321897
• 摩尔折射率: 108.6641 cm^3
• 极化性: 38.05086 Å^3
• 极化表面积: 79.7 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: 0.7
• LOG S: -2.35
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5