2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 400285
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1[nH]c(c(c1C)CCNCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O/c1-11-4-5-17-16(8-11)18(23)9-14(20-17)10-19-7-6-15-12(2)21-22-13(15)3/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: NMNIUXGVSQAXHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.351904
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.021771574
• LogD (pH = 7.4): 1.68956
• Log P: 2.628827
• 摩尔折射率: 92.5234 cm^3
• 极化性: 36.227997 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 3.28
• LOG S: -3.26
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5