diethyl[(2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-3-yl)methyl]amine

• ChemBase编号: 614791
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCc2c(C1)nc[nH]2)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-16-13(10-21(5-2)6-3)9-17(24-16)18(23)22-8-7-14-15(11-22)20-12-19-14/h9,12H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: UVAJNNFTYAUWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-3-yl)methyl]amine
• IUPAC传统名: diethyl[(2-ethyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-3-yl)methyl]amine
• 别名: N-ethyl-N-{[2-ethyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.444693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0384574
• LogD (pH = 7.4): 0.24983792
• Log P: 1.1272445
• 摩尔折射率: 95.377 cm^3
• 极化性: 35.577194 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6