{2-[(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 847716
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: c1(cscc1)CN(Cc1c2c(cncc2)ccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1ccnc2)Cc1cscc1)C
• InChI: InChI=1S/C19H23N3S/c1-21(2)9-10-22(13-16-7-11-23-15-16)14-18-5-3-4-17-12-20-8-6-19(17)18/h3-8,11-12,15H,9-10,13-14H2,1-2H3
• InChIKey: XDTDEGKIEWZESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-(isoquinolin-5-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)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): -0.35380724
• LogD (pH = 7.4): 1.3377767
• Log P: 3.2100065
• 摩尔折射率: 98.6315 cm^3
• 极化性: 39.34916 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: 3.47
• LOG S: -3.53
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7