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

• ChemBase编号: 731144
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N6O/c1-13-19(14(2)25(3)24-13)17-8-9-21-20(23-17)22-11-15-10-18(27)26(12-15)16-6-4-5-7-16/h8-9,15-16H,4-7,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: DVKQYVBUPGAVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-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: 15.509079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4768311
• LogD (pH = 7.4): 1.4803189
• Log P: 1.4803635
• 摩尔折射率: 117.8789 cm^3
• 极化性: 40.89315 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: 0.81
• LOG S: -2.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5