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

• ChemBase编号: 704948
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)N1CCc2c(C1)nc[nH]2)CC
• InChI: InChI=1S/C22H26N4O2/c1-3-25(4-2)13-17-12-18(21(28-17)16-8-6-5-7-9-16)22(27)26-11-10-19-20(14-26)24-15-23-19/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: NLYUJMYOIPOTJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5031587
• LogD (pH = 7.4): 0.7453546
• Log P: 1.9723872
• 摩尔折射率: 110.717 cm^3
• 极化性: 42.922256 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: 2.18
• LOG S: -3.82
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6