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

• ChemBase编号: 727105
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C19H26N6O/c1-5-15(16-12-24-9-7-8-20-19(24)22-16)21-18(26)17-11-14(10-13(3)4)23-25(17)6-2/h7-9,11-13,15H,5-6,10H2,1-4H3,(H,21,26)
• InChIKey: OLHMGYUCZPBDJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0459166
• LogD (pH = 7.4): 2.046992
• Log P: 2.047006
• 摩尔折射率: 113.7705 cm^3
• 极化性: 38.066925 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7