6-methyl-2-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 318380
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(csc1C)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1scc(n1)C(NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H19N3OS/c1-10-4-5-15-14(6-10)17(21)7-13(20-15)8-18-11(2)16-9-22-12(3)19-16/h4-7,9,11,18H,8H2,1-3H3,(H,20,21)
• InChIKey: PWYSUAXFVUWOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.24385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.276243
• LogD (pH = 7.4): 3.1026075
• Log P: 3.137144
• 摩尔折射率: 87.9606 cm^3
• 极化性: 35.48817 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.34
• LOG S: -3.33
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4