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

• ChemBase编号: 595778
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)CC
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H19N7O/c1-3-12(15-11-25-9-5-7-19-18(25)21-15)20-17(26)14-10-13(22-23-14)16-6-4-8-24(16)2/h4-12H,3H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: AZIVSGQVUWSZQB-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.367622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2585883
• LogD (pH = 7.4): 1.2551125
• Log P: 1.259665
• 摩尔折射率: 99.7351 cm^3
• 极化性: 37.582123 Å^3
• 极化表面积: 92.9 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: 0.63
• LOG S: -2.29
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 5