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

• ChemBase编号: 466581
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C1)C
• Canonical SMILES: CN1CC(CC1=O)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H22N6O/c1-10-15(11(2)22(4)20-10)13-5-6-17-16(19-13)18-8-12-7-14(23)21(3)9-12/h5-6,12H,7-9H2,1-4H3,(H,17,18,19)
• InChIKey: LEVBHBHKSHTVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-({[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-methyl-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: 15.509098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.122129485
• LogD (pH = 7.4): 0.12561703
• Log P: 0.12566161
• 摩尔折射率: 101.4657 cm^3
• 极化性: 34.256626 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8