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

• ChemBase编号: 389136
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(ncc1)C)C(NCc1nc2c(c(c1)O)cc(cc2)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O/c1-4-15(17-7-8-20-22(17)3)19-11-13-10-18(23)14-9-12(2)5-6-16(14)21-13/h5-10,15,19H,4,11H2,1-3H3,(H,21,23)
• InChIKey: TYIPPHXXUAZIIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.248548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5049615
• LogD (pH = 7.4): 2.8482068
• Log P: 2.992009
• 摩尔折射率: 102.0635 cm^3
• 极化性: 36.38619 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 2.94
• LOG S: -2.97
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5