4-hydroxy-2-[({2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}amino)methyl]quinoline-6-carboxamide

• ChemBase编号: 493052
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(csc1CCNCc1nc2c(cc(C(=O)N)cc2)c(c1)O)C(C)C
• Canonical SMILES: CC(c1csc(n1)CCNCc1cc(O)c2c(n1)ccc(c2)C(=O)N)C
• InChI: InChI=1S/C19H22N4O2S/c1-11(2)16-10-26-18(23-16)5-6-21-9-13-8-17(24)14-7-12(19(20)25)3-4-15(14)22-13/h3-4,7-8,10-11,21H,5-6,9H2,1-2H3,(H2,20,25)(H,22,24)
• InChIKey: WFUYQQZDMPEHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-[({2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}amino)methyl]quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.609149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.05299515
• LogD (pH = 7.4): 1.6776159
• Log P: 2.2466075
• 摩尔折射率: 101.4047 cm^3
• 极化性: 40.150906 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7