N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 474052
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H18N6O/c1-13(15-11-16(23-22-15)14-7-4-3-5-8-14)24(2)18(26)17-12-25-10-6-9-20-19(25)21-17/h3-13H,1-2H3,(H,22,23)
• InChIKey: NEWXTYXXXDMKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7372019
• LogD (pH = 7.4): 1.7372209
• Log P: 1.7372574
• 摩尔折射率: 100.5748 cm^3
• 极化性: 38.111633 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4