5-methyl-2-{2-[(3-propylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 729751
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(nc([nH]c(=O)c1C)c1c(CN2CC(CC2)CCC)cccc1)C(F)(F)F
• Canonical SMILES: CCCC1CCN(C1)Cc1ccccc1c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-3-6-14-9-10-26(11-14)12-15-7-4-5-8-16(15)18-24-17(20(21,22)23)13(2)19(27)25-18/h4-5,7-8,14H,3,6,9-12H2,1-2H3,(H,24,25,27)
• InChIKey: KDJLQPMTNBBNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{2-[(3-propylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-methyl-2-{2-[(3-propylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 5-methyl-2-{2-[(3-propylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.1395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83288884
• LogD (pH = 7.4): 2.2285814
• Log P: 3.0165768
• 摩尔折射率: 100.6552 cm^3
• 极化性: 37.030975 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5