1-{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 384702
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1NCc1ccc(N3C(=O)CCC3)cc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2ccc(cc2)N2CCCC2=O)n2c(n1)ccn2
• InChI: InChI=1S/C19H21N5O/c1-2-15-12-18(24-17(22-15)9-10-21-24)20-13-14-5-7-16(8-6-14)23-11-3-4-19(23)25/h5-10,12,20H,2-4,11,13H2,1H3
• InChIKey: RNMRKLJRGVJYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1001525
• LogD (pH = 7.4): 2.1001997
• Log P: 2.1002002
• 摩尔折射率: 107.9259 cm^3
• 极化性: 36.390938 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5