4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 513585
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)N)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C17H18F3N5O/c1-10-6-14(24-16(21)22-10)23-12-7-15(26)25(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-6,12H,7-9H2,1H3,(H3,21,22,23,24)
• InChIKey: XALLQEPDKXXGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.03723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08781167
• LogD (pH = 7.4): 1.1786515
• Log P: 1.9441706
• 摩尔折射率: 93.1546 cm^3
• 极化性: 33.008587 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5