4-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]morpholine

• ChemBase编号: 397610
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c21-16(20-2-1-14-15(9-20)18-11-17-14)12-7-13(23-10-12)8-19-3-5-22-6-4-19/h7,10-11H,1-6,8-9H2,(H,17,18)
• InChIKey: WPNJBZUFMGCUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]morpholine
• 别名: 5-[5-(morpholin-4-ylmethyl)-3-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3878925
• LogD (pH = 7.4): -0.5497916
• Log P: -0.52695566
• 摩尔折射率: 85.2806 cm^3
• 极化性: 31.977777 Å^3
• 极化表面积: 74.6 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: -1.3
• LOG S: -1.71
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3