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

• ChemBase编号: 531950
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H26N4O3S/c1-4-28(25,26)20-22-13-18(24(20)10-11-27-3)15-23(2)14-17-7-5-6-16-12-21-9-8-19(16)17/h5-9,12-13H,4,10-11,14-15H2,1-3H3
• InChIKey: RZKKEVQFHKZNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5520788
• LogD (pH = 7.4): 1.3937743
• Log P: 1.4227074
• 摩尔折射率: 110.4216 cm^3
• 极化性: 44.361927 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.8
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7