1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 441350
• 分子式: C18H18N2OS
• 平均质量: 310.41332
• 单一同位素质量: 310.11398421
• SMILES: c1(scc(c1)CN(Cc1c2c(cncc2)ccc1)C)C(=O)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2OS/c1-13(21)18-8-14(12-22-18)10-20(2)11-16-5-3-4-15-9-19-7-6-17(15)16/h3-9,12H,10-11H2,1-2H3
• InChIKey: ORTIRONZLSGORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8603885
• LogD (pH = 7.4): 2.5530665
• Log P: 2.881449
• 摩尔折射率: 90.7993 cm^3
• 极化性: 36.005634 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5