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

• ChemBase编号: 347362
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(scc1CNCc1nc2c(c(c1)O)cc(cc2)C)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H17N5OS/c1-12-3-4-16-15(7-12)17(25)8-13(23-16)9-20-10-14-11-26-19(24-14)18-21-5-2-6-22-18/h2-8,11,20H,9-10H2,1H3,(H,23,25)
• InChIKey: YRFQRYQACAEBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.517828
• LogD (pH = 7.4): 3.2897155
• Log P: 3.3192856
• 摩尔折射率: 121.0668 cm^3
• 极化性: 39.72172 Å^3
• 极化表面积: 83.82 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: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.36
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5