2-{[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 366937
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H19FN6O/c1-11-8-15(25)23-17(22-11)20-7-6-19-9-13-10-21-24-16(13)12-2-4-14(18)5-3-12/h2-5,8,10,19H,6-7,9H2,1H3,(H,21,24)(H2,20,22,23,25)
• InChIKey: KJZAQKXPAJHLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]amino}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.162907
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0166503
• LogD (pH = 7.4): 0.73227215
• Log P: 1.2598693
• 摩尔折射率: 94.7472 cm^3
• 极化性: 36.095245 Å^3
• 极化表面积: 94.2 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: 4
• Log P: 1.48
• LOG S: -2.96
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7