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

• ChemBase编号: 613796
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: N1(C(=O)CC(C1)Nc1nc(ccn1)CCC(F)(F)F)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-12-3-2-4-15(9-12)25-11-14(10-16(25)26)24-17-22-8-6-13(23-17)5-7-18(19,20)21/h2-4,6,8-9,14H,5,7,10-11H2,1H3,(H,22,23,24)
• InChIKey: SUEIJWGCSLHXIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0688581
• LogD (pH = 7.4): 3.0827827
• Log P: 3.0829635
• 摩尔折射率: 92.3844 cm^3
• 极化性: 33.593628 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5