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

• ChemBase编号: 683956
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: c12C(c3c(nccc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ncccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H14N4O/c1-17-12-8(3-2-5-14-12)10-11-9(4-6-13-10)15-7-16-11/h2-3,5,7,10,13H,4,6H2,1H3,(H,15,16)
• InChIKey: BBQJSKMEZHQEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7258431
• LogD (pH = 7.4): 0.28489158
• Log P: 0.38132793
• 摩尔折射率: 64.0138 cm^3
• 极化性: 24.597363 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: 0.06
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 2