{2-[(isoquinolin-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 590475
• 分子式: C20H25N3S
• 平均质量: 339.4976
• 单一同位素质量: 339.17691882
• SMILES: c1(c(ccs1)C)CN(Cc1c2c(cncc2)ccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1ccnc2)Cc1sccc1C)C
• InChI: InChI=1S/C20H25N3S/c1-16-8-12-24-20(16)15-23(11-10-22(2)3)14-18-6-4-5-17-13-21-9-7-19(17)18/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: MEVXMBHCZAECEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(isoquinolin-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(isoquinolin-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(isoquinolin-5-ylmethyl)-N',N'-dimethyl-N-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13685565
• LogD (pH = 7.4): 1.7761251
• Log P: 3.8558674
• 摩尔折射率: 103.4568 cm^3
• 极化性: 41.11093 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7