{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 499469
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H32N4O3S/c1-23(2,3)17-31(28,29)22-25-14-20(27(22)11-12-30-5)16-26(4)15-19-8-6-7-18-13-24-10-9-21(18)19/h6-10,13-14H,11-12,15-17H2,1-5H3
• InChIKey: PQNGHHZOVBFKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8178784
• LogD (pH = 7.4): 2.6592927
• Log P: 2.6882036
• 摩尔折射率: 123.8153 cm^3
• 极化性: 49.88933 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.83
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9