methyl 4-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate

• ChemBase编号: 222028
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H19N5O3/c1-28-19(26)13-5-7-14(8-6-13)24-20(27)25-11-9-15-17(23-12-22-15)18(25)16-4-2-3-10-21-16/h2-8,10,12,18H,9,11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: KGFHJWXSSKAWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

登记号

• PubChem SID: 164277938
• PubChem CID: 42648946

理论计算性质

• Acid pKa: 11.956751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1511159
• LogD (pH = 7.4): 1.7046988
• Log P: 1.7241848
• 摩尔折射率: 103.2719 cm^3
• 极化性: 38.837376 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds