2-(2-methoxy-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 654897
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C14H17N3O/c1-9-3-4-13(18-2)10(7-9)14-16-11-5-6-15-8-12(11)17-14/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: LRCBYPSXULCRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9491791
• LogD (pH = 7.4): 0.7793876
• Log P: 1.606305
• 摩尔折射率: 81.6421 cm^3
• 极化性: 27.940056 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.04
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2