5-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide

• ChemBase编号: 343383
• 分子式: C12H12ClN3OS
• 平均质量: 281.76118
• 单一同位素质量: 281.0389607
• SMILES: c1(sc(cc1)Cl)C(=O)NCCNc1cnccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C12H12ClN3OS/c13-11-4-3-10(18-11)12(17)16-7-6-15-9-2-1-5-14-8-9/h1-5,8,15H,6-7H2,(H,16,17)
• InChIKey: MZTCZAQTEUUCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.620973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5108508
• LogD (pH = 7.4): 1.781929
• Log P: 1.7873107
• 摩尔折射率: 73.0136 cm^3
• 极化性: 27.339592 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.12
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5