1-ethyl-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 664259
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H24N6O/c1-5-23-10-13(8-15(23)24)9-19-17-18-7-6-14(20-17)16-11(2)21-22(4)12(16)3/h6-7,13H,5,8-10H2,1-4H3,(H,18,19,20)
• InChIKey: YUJOOTVFUDYCCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5090885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47893742
• LogD (pH = 7.4): 0.48242497
• Log P: 0.48246956
• 摩尔折射率: 106.2143 cm^3
• 极化性: 36.097275 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5