2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 493912
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H22N4O2S/c1-10(18-11(2)26-12(3)21-18)23(4)9-14-8-17(24)15-7-13(19(20)25)5-6-16(15)22-14/h5-8,10H,9H2,1-4H3,(H2,20,25)(H,22,24)
• InChIKey: MZEOJWHBIKPMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0813198
• LogD (pH = 7.4): 2.4904804
• Log P: 2.5032716
• 摩尔折射率: 102.3488 cm^3
• 极化性: 40.151928 Å^3
• 极化表面积: 92.34 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5