(isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 858154
• 分子式: C21H19N3S
• 平均质量: 345.46066
• 单一同位素质量: 345.12996862
• SMILES: c1(cscc1)CN(Cc1c2c(cncc2)ccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccc2c1ccnc2)Cc1cscc1
• InChI: InChI=1S/C21H19N3S/c1-4-19-12-23-9-6-21(19)20(5-1)15-24(14-18-7-10-25-16-18)13-17-3-2-8-22-11-17/h1-12,16H,13-15H2
• InChIKey: WHLLEPUSBPHTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (isoquinolin-5-ylmethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.18
• 极化表面积: 29.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1144494
• LogD (pH = 7.4): 2.959814
• Log P: 3.6981626
• 摩尔折射率: 103.0681 cm^3
• 极化性: 40.98626 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6