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

• ChemBase编号: 223996
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2C)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCc2c(C1c1cccnc1)[nH]cn2)C
• InChI: InChI=1S/C21H21N5O3/c1-13-5-6-14(20(27)29-2)10-17(13)25-21(28)26-9-7-16-18(24-12-23-16)19(26)15-4-3-8-22-11-15/h3-6,8,10-12,19H,7,9H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: UQIBRVIRNQLSHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279906
• PubChem CID: 49652652

理论计算性质

• Acid pKa: 12.071588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3660195
• LogD (pH = 7.4): 1.9830657
• Log P: 2.003945
• 摩尔折射率: 108.7602 cm^3
• 极化性: 40.597916 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