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

• ChemBase编号: 853119
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(csc1C)CNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1scc(n1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H17N3OS/c1-10-3-4-15-14(5-10)16(20)6-12(19-15)7-17-8-13-9-21-11(2)18-13/h3-6,9,17H,7-8H2,1-2H3,(H,19,20)
• InChIKey: KAJIRXFNTIKFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.24371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7610323
• LogD (pH = 7.4): 2.5382698
• Log P: 2.5683799
• 摩尔折射率: 83.4667 cm^3
• 极化性: 33.644123 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: 2.99
• LOG S: -2.93
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4