1-propyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 508504
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: C1(=O)N(CC(C1)Nc1nc(ccn1)CCC(F)(F)F)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-2-7-21-9-11(8-12(21)22)20-13-18-6-4-10(19-13)3-5-14(15,16)17/h4,6,11H,2-3,5,7-9H2,1H3,(H,18,19,20)
• InChIKey: VPIZAIUIEFGGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-propyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-propyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.45568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.776804
• LogD (pH = 7.4): 1.7907331
• Log P: 1.7909138
• 摩尔折射率: 76.8382 cm^3
• 极化性: 27.882914 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6