6-methyl-3-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 855955
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCN(c2nc(C(F)(F)F)cc(n2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C17H18F3N5O2/c1-10-3-4-12(14(26)21-10)15(27)24-5-7-25(8-6-24)16-22-11(2)9-13(23-16)17(18,19)20/h3-4,9H,5-8H2,1-2H3,(H,21,26)
• InChIKey: MPYUGPXKXZMOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-3-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3327262
• LogD (pH = 7.4): 1.3349695
• Log P: 1.3351717
• 摩尔折射率: 94.9064 cm^3
• 极化性: 33.439133 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3