2-methoxy-4-({4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}methyl)phenol

• ChemBase编号: 715135
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c12C(NCCc2[nH]cn1)(Cc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H19N3O2/c1-15(14-11(5-6-18-15)16-9-17-14)8-10-3-4-12(19)13(7-10)20-2/h3-4,7,9,18-19H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: PJTHCPDXHRQZMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.190428
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0859654
• LogD (pH = 7.4): 0.46771872
• Log P: 1.3130064
• 摩尔折射率: 77.3064 cm^3
• 极化性: 29.704756 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -0.9
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3