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

• ChemBase编号: 722685
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H16N6O/c1-13-16(23-9-3-7-19-18(23)22-13)17(25)20-12-14-5-2-6-15(11-14)24-10-4-8-21-24/h2-11H,12H2,1H3,(H,20,25)
• InChIKey: SDPJMCXCDRDYEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7431389
• LogD (pH = 7.4): 0.7432725
• Log P: 0.74327415
• 摩尔折射率: 96.208 cm^3
• 极化性: 35.521553 Å^3
• 极化表面积: 77.11 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: 1.91
• LOG S: -3.25
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4