5,8-dimethyl-2-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 847260
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(n[nH]c1C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C17H21N5O/c1-9-5-6-10(2)16-15(9)14(23)7-13(20-16)8-18-11(3)17-19-12(4)21-22-17/h5-7,11,18H,8H2,1-4H3,(H,20,23)(H,19,21,22)
• InChIKey: SPUBKQCUUWITPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.009261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8431337
• LogD (pH = 7.4): 3.1085114
• Log P: 3.1238067
• 摩尔折射率: 90.6878 cm^3
• 极化性: 35.40802 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 2.63
• LOG S: -2.71
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4