4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 784841
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)N)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H18FN5O/c1-10-6-14(21-16(18)19-10)20-13-7-15(23)22(9-13)8-11-2-4-12(17)5-3-11/h2-6,13H,7-9H2,1H3,(H3,18,19,20,21)
• InChIKey: JTZFJJFJPBNERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(4-fluorobenzyl)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): -0.6473349
• LogD (pH = 7.4): 0.44350493
• Log P: 1.2090241
• 摩尔折射率: 87.3973 cm^3
• 极化性: 31.561779 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4