1-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 758571
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(scc(c1)CNCc1c(nccc1)N(C)C)C(=O)C
• Canonical SMILES: CN(c1ncccc1CNCc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H19N3OS/c1-11(19)14-7-12(10-20-14)8-16-9-13-5-4-6-17-15(13)18(2)3/h4-7,10,16H,8-9H2,1-3H3
• InChIKey: IMZNDLGUVUSPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[({[2-(dimethylamino)-3-pyridinyl]methyl}amino)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05697651
• LogD (pH = 7.4): 1.6971289
• Log P: 2.2114255
• 摩尔折射率: 83.7965 cm^3
• 极化性: 31.450453 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5