N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 784605
• 分子式: C12H12ClN3OS
• 平均质量: 281.76118
• 单一同位素质量: 281.0389607
• SMILES: s1c(ccc1CNC(=O)c1cnc(nc1)CC)Cl
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C12H12ClN3OS/c1-2-11-14-5-8(6-15-11)12(17)16-7-9-3-4-10(13)18-9/h3-6H,2,7H2,1H3,(H,16,17)
• InChIKey: AACHQYRVIPMVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.419545
• LogD (pH = 7.4): 2.4195561
• Log P: 2.4195573
• 摩尔折射率: 71.4159 cm^3
• 极化性: 27.068308 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.02
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4