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

• ChemBase编号: 221472
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccncc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C15H17N5O3/c1-23-12(21)8-17-15(22)20-7-4-11-13(19-9-18-11)14(20)10-2-5-16-6-3-10/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: PTVZDPDEDIJGIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277382
• PubChem CID: 42648817

理论计算性质

• Acid pKa: 12.113967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5880016
• LogD (pH = 7.4): -0.9282334
• Log P: -0.9066444
• 摩尔折射率: 80.989 cm^3
• 极化性: 31.172964 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