2-{methyl[(4-methylphenyl)methyl]amino}-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 724824
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CN(Cc1ccc(cc1)C)C)C2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O/c1-17-8-10-18(11-9-17)14-26(2)16-22(28)27-13-12-20-21(15-27)25-23(24-20)19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,24,25)
• InChIKey: PSFZSFRPSURJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methylphenyl)methyl]amino}-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-{methyl[(4-methylphenyl)methyl]amino}-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: N-methyl-N-(4-methylbenzyl)-2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.740071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8436395
• LogD (pH = 7.4): 2.676646
• Log P: 2.98989
• 摩尔折射率: 122.7864 cm^3
• 极化性: 43.686825 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5