1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 652290
• 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(N1CCOCC1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(23-9-11-27-12-10-23)20(25)24-8-7-17-18(13-24)22-19(21-17)15-3-5-16(26-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,22)
• InChIKey: XKILBTKZXHKQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(2-morpholin-4-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1953187
• LogD (pH = 7.4): 0.92876476
• Log P: 0.94458824
• 摩尔折射率: 113.1642 cm^3
• 极化性: 40.304005 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4