4-hydroxy-2-({methyl[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 527849
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c([nH]c2c1ccc(c2)C)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c1-12-3-5-17-18(7-12)25-20(24-17)11-26(2)10-14-9-19(27)15-8-13(21(22)28)4-6-16(15)23-14/h3-9H,10-11H2,1-2H3,(H2,22,28)(H,23,27)(H,24,25)
• InChIKey: HHQMHSIEFXJVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[(6-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.59023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8852179
• LogD (pH = 7.4): 2.285448
• Log P: 2.2981632
• 摩尔折射率: 106.9504 cm^3
• 极化性: 43.12265 Å^3
• 极化表面积: 108.13 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: 5
• 质子供体: 3
• Log P: 2.78
• LOG S: -5.42
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 5