5-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 434130
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12n(ncc1CN(CC1NC(=O)CC1)C(C)C)c(cc(n2)C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H25N5O/c1-11(2)21(10-15-5-6-16(23)20-15)9-14-8-18-22-13(4)7-12(3)19-17(14)22/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,20,23)
• InChIKey: YLYOVJHYMXEPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(isopropyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl](isopropyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.221349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5975904
• LogD (pH = 7.4): 0.17615314
• Log P: 1.0073167
• 摩尔折射率: 101.184 cm^3
• 极化性: 34.491817 Å^3
• 极化表面积: 62.53 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: 2.01
• LOG S: -3.21
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5