1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 501804
• 分子式: C13H17F3N4O
• 平均质量: 302.2954896
• 单一同位素质量: 302.13544584
• SMILES: N1(C(=O)CCC1CNc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: O=C1CCC(N1C)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H17F3N4O/c1-20-10(2-3-11(20)21)8-18-12-17-7-5-9(19-12)4-6-13(14,15)16/h5,7,10H,2-4,6,8H2,1H3,(H,17,18,19)
• InChIKey: AXKPOQGVKBNDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.231067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1849138
• LogD (pH = 7.4): 1.2000481
• Log P: 1.2002448
• 摩尔折射率: 72.3206 cm^3
• 极化性: 26.07791 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: 0.53
• LOG S: -1.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5