5,8-dimethyl-2-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 847300
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncnn1C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: CC(c1ncnn1C)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H21N5O/c1-10-5-6-11(2)16-15(10)14(23)7-13(21-16)8-18-12(3)17-19-9-20-22(17)4/h5-7,9,12,18H,8H2,1-4H3,(H,21,23)
• InChIKey: MBTCSVDPIRLMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.355552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1303601
• LogD (pH = 7.4): 2.590447
• Log P: 2.601743
• 摩尔折射率: 101.2794 cm^3
• 极化性: 35.406597 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.6
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4