6-methyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 641879
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1[nH]c(cc1CNCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H18N4O/c1-10-3-4-15-14(5-10)16(21)7-12(18-15)8-17-9-13-6-11(2)19-20-13/h3-7,17H,8-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: VIMVTFHVDOKEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.244198
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3359604
• LogD (pH = 7.4): 2.246705
• Log P: 2.2902675
• 摩尔折射率: 82.6547 cm^3
• 极化性: 32.69723 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.67
• LOG S: -2.53
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4