1-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 667035
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1NCCN1C(=O)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1CCCN1CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-12-18-21-16(15-6-3-2-4-7-15)13-17(24(18)22-14)20-9-11-23-10-5-8-19(23)25/h2-4,6-7,12-13,20H,5,8-11H2,1H3
• InChIKey: DHRDEFGPBWULLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8517047
• LogD (pH = 7.4): 1.8520254
• Log P: 1.8520294
• 摩尔折射率: 107.762 cm^3
• 极化性: 37.76656 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: 2.33
• LOG S: -3.64
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5