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

• ChemBase编号: 425576
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCCNC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCCNC(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13(24)20-10-3-4-18(25)23-11-9-16-17(12-23)22-19(21-16)14-5-7-15(26-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: LGMXRMNYUZVWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.804556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13827321
• LogD (pH = 7.4): 0.11859818
• Log P: 0.12321664
• 摩尔折射率: 108.4247 cm^3
• 极化性: 38.18568 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6