4-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 410442
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12nc[nH]c1CCNC2(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O/c1-16(15-14(8-10-19-16)17-11-18-15)9-7-12-3-5-13(20-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3,(H,17,18)
• InChIKey: PMTIGPYQKBVVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(4-methoxyphenyl)ethyl]-4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(4-methoxyphenyl)ethyl]-4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9646845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44218045
• LogD (pH = 7.4): 1.0976713
• Log P: 2.1705387
• 摩尔折射率: 79.9265 cm^3
• 极化性: 30.94523 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.96
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4