2-(5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 342465
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2c(OCC(=C)C)cccc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C22H22N4O2/c1-15(2)13-28-19-9-4-3-7-16(19)22(27)26-12-10-17-20(25-14-24-17)21(26)18-8-5-6-11-23-18/h3-9,11,14,21H,1,10,12-13H2,2H3,(H,24,25)
• InChIKey: JDYCNVYYDJQRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 2-(5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-pyridin-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.082273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9108622
• LogD (pH = 7.4): 2.4646251
• Log P: 2.484123
• 摩尔折射率: 106.6932 cm^3
• 极化性: 40.852318 Å^3
• 极化表面积: 71.11 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: 2.13
• LOG S: -2.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5