2-(3-methoxyphenyl)-5-(oxan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 583648
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CC1OCCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CC1CCCCO1
• InChI: InChI=1S/C19H25N3O2/c1-23-15-7-4-5-14(11-15)19-20-17-8-9-22(13-18(17)21-19)12-16-6-2-3-10-24-16/h4-5,7,11,16H,2-3,6,8-10,12-13H2,1H3,(H,20,21)
• InChIKey: IZMGTSPXIADPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-(oxan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-(oxan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-methoxyphenyl)-5-(tetrahydro-2H-pyran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5729897
• LogD (pH = 7.4): 2.092652
• Log P: 2.3390894
• 摩尔折射率: 104.7513 cm^3
• 极化性: 37.1804 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.73
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4