2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 826145
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1([nH]c(=O)c(c(n1)C)F)c1c(CN(C(CCC)C)CC)cccc1
• Canonical SMILES: CCCC(N(Cc1ccccc1c1nc(C)c(c(=O)[nH]1)F)CC)C
• InChI: InChI=1S/C19H26FN3O/c1-5-9-13(3)23(6-2)12-15-10-7-8-11-16(15)18-21-14(4)17(20)19(24)22-18/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H,21,22,24)
• InChIKey: RDWYKWYTPXZXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-5-fluoro-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[ethyl(pentan-2-yl)amino]methyl}phenyl)-5-fluoro-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[ethyl(1-methylbutyl)amino]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.20364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8754929
• LogD (pH = 7.4): 2.252168
• Log P: 2.5134568
• 摩尔折射率: 97.6259 cm^3
• 极化性: 36.430756 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7