2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 538149
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H15N3O3/c1-18-13-7-19-9(4-12(13)17)5-16-3-2-10-11(6-16)15-8-14-10/h4,7-8H,2-3,5-6H2,1H3,(H,14,15)
• InChIKey: KKEQDFLMXUEDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5-methoxypyran-4-one
• 别名: 5-methoxy-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.044243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0883958
• LogD (pH = 7.4): -0.3222623
• Log P: -0.26024497
• 摩尔折射率: 72.0864 cm^3
• 极化性: 26.553684 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: 0.07
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3