2-ethoxy-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 455311
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c(nccc1)OCC)C2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-2-26-18-14(6-4-9-21-18)19(25)24-10-7-15-16(12-24)23-17(22-15)13-5-3-8-20-11-13/h3-6,8-9,11H,2,7,10,12H2,1H3,(H,22,23)
• InChIKey: BDEBTHCVZHWTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9039099
• LogD (pH = 7.4): 1.0702953
• Log P: 1.072921
• 摩尔折射率: 107.5856 cm^3
• 极化性: 37.202477 Å^3
• 极化表面积: 84.0 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: 1.23
• LOG S: -2.8
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4