2-ethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 541681
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(c(CNC(=O)c2cnc(nc2)CC)cn[nH]1)c1sccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C15H15N5OS/c1-2-13-16-7-11(8-17-13)15(21)18-6-10-9-19-20-14(10)12-4-3-5-22-12/h3-5,7-9H,2,6H2,1H3,(H,18,21)(H,19,20)
• InChIKey: QGDSPMGXCSPVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.562085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4220527
• LogD (pH = 7.4): 1.4192492
• Log P: 1.4221456
• 摩尔折射率: 86.1523 cm^3
• 极化性: 32.831886 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5