2-amino-4-phenyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 377475
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C19H16N6OS/c20-19-22-11-14(16(24-19)12-5-2-1-3-6-12)18(26)21-9-13-10-23-25-17(13)15-7-4-8-27-15/h1-8,10-11H,9H2,(H,21,26)(H,23,25)(H2,20,22,24)
• InChIKey: YAEKYGXHASNIRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.844589
• LogD (pH = 7.4): 2.8458521
• Log P: 2.8458683
• 摩尔折射率: 106.0621 cm^3
• 极化性: 41.324966 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5