N-{1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase编号: 657098
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(NC(=O)C)C(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)18(21-13(3)25)20(26)24-10-9-16-17(11-24)23-19(22-16)14-5-7-15(27-4)8-6-14/h5-8,12,18H,9-11H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: HJLHTWYFGVXQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• 别名: N-(1-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-2-methylpropyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.747981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.792321
• LogD (pH = 7.4): 1.0491818
• Log P: 1.0538021
• 摩尔折射率: 112.4598 cm^3
• 极化性: 40.024765 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5