5-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 835854
• 分子式: C14H15N3O5
• 平均质量: 305.286
• 单一同位素质量: 305.1011706
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C14H15N3O5/c1-21-13-6-22-8(2-12(13)18)4-17-5-10-9(15-7-16-10)3-11(17)14(19)20/h2,6-7,11H,3-5H2,1H3,(H,15,16)(H,19,20)
• InChIKey: CIHVLNPAEKHYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(5-methoxy-4-oxopyran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.86583036
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.050492
• LogD (pH = 7.4): -3.1568112
• Log P: -2.0500321
• 摩尔折射率: 77.9163 cm^3
• 极化性: 29.076157 Å^3
• 极化表面积: 104.75 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: 7
• 质子供体: 2
• Log P: -0.51
• LOG S: -3.06
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 4