1-[4-methyl-2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 524933
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c(nc(nc1)NCc1cc(n2nccc2)ccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N5O/c1-12-16(13(2)23)11-19-17(21-12)18-10-14-5-3-6-15(9-14)22-8-4-7-20-22/h3-9,11H,10H2,1-2H3,(H,18,19,21)
• InChIKey: BUKCFMFPEBSGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[3-(pyrazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-(4-methyl-2-{[3-(1H-pyrazol-1-yl)benzyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.110465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6986731
• LogD (pH = 7.4): 1.7005844
• Log P: 1.700609
• 摩尔折射率: 90.8307 cm^3
• 极化性: 33.68827 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5