2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,4-dimethoxypyridine

• ChemBase编号: 325686
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H18N4O2/c1-19-13-3-5-15-12(14(13)20-2)8-18-6-4-10-11(7-18)17-9-16-10/h3,5,9H,4,6-8H2,1-2H3,(H,16,17)
• InChIKey: RFTBMSDMCUFPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,4-dimethoxypyridine
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3,4-dimethoxypyridine
• 别名: 5-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.04425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1629196
• LogD (pH = 7.4): -0.18344547
• Log P: -0.11823734
• 摩尔折射率: 75.1907 cm^3
• 极化性: 28.96513 Å^3
• 极化表面积: 63.27 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: 0.16
• LOG S: -0.33
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4