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

• ChemBase编号: 559559
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1NCc1c(CN3C(=O)CCC3)cccc1)C)ccn2
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H21N5O/c1-14-11-18(24-17(22-14)8-9-21-24)20-12-15-5-2-3-6-16(15)13-23-10-4-7-19(23)25/h2-3,5-6,8-9,11,20H,4,7,10,12-13H2,1H3
• InChIKey: UEFHCRAPCKUHAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4661292
• LogD (pH = 7.4): 1.4661785
• Log P: 1.4661791
• 摩尔折射率: 108.134 cm^3
• 极化性: 36.401005 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: 1.8
• LOG S: -3.18
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5