2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 408179
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c12n(c(c(n1)C)CN1Cc3c(C(C1)O)cccc3)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CC(O)c3c(C1)cccc3)ccs2
• InChI: InChI=1S/C16H17N3OS/c1-11-14(19-6-7-21-16(19)17-11)9-18-8-12-4-2-3-5-13(12)15(20)10-18/h2-7,15,20H,8-10H2,1H3
• InChIKey: BWNPUEXDRWNBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23216988
• LogD (pH = 7.4): 1.516143
• Log P: 1.6313843
• 摩尔折射率: 95.6538 cm^3
• 极化性: 32.099842 Å^3
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.0
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 2