1-benzyl-4-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 482245
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1c(c(cnc1NC1CC(=O)N(C1)Cc1ccccc1)F)N(C)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H20FN5O/c1-22(2)16-14(18)9-19-17(21-16)20-13-8-15(24)23(11-13)10-12-6-4-3-5-7-12/h3-7,9,13H,8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: ZOMJTGOWKLSHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-benzyl-4-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-benzyl-4-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.759374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8365242
• LogD (pH = 7.4): 2.011812
• Log P: 2.0146236
• 摩尔折射率: 92.534 cm^3
• 极化性: 33.472916 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5