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

• ChemBase编号: 594459
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(ncc(c1)CNCc1[nH]c(=O)cc(n1)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H25N5O/c1-3-4-5-16-6-8-18(9-7-16)25-14-17(12-22-25)11-21-13-19-23-15(2)10-20(26)24-19/h6-10,12,14,21H,3-5,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: XMWBYQJGWLSZPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5919183
• LogD (pH = 7.4): 2.762069
• Log P: 2.8588583
• 摩尔折射率: 105.1216 cm^3
• 极化性: 40.07924 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8