N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 675348
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc(n[nH]1)c1sc(cc1)C)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H18N6OS/c1-3-12(15-10-24-8-4-7-19-18(24)21-15)20-17(25)14-9-13(22-23-14)16-6-5-11(2)26-16/h4-10,12H,3H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: BSJJCCRVTWKLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.984761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4579608
• LogD (pH = 7.4): 2.448222
• Log P: 2.4591126
• 摩尔折射率: 102.1483 cm^3
• 极化性: 38.553566 Å^3
• 极化表面积: 87.97 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: 1.78
• LOG S: -3.39
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5