1-(4-methylphenyl)-4-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}pyrrolidin-2-one

• ChemBase编号: 376375
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC1CC(=O)N(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)Nc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)17-11-19(25-18(23-17)8-9-21-25)22-15-10-20(26)24(12-15)16-6-4-14(3)5-7-16/h4-9,11,13,15,22H,10,12H2,1-3H3
• InChIKey: RILBAUVXUPYPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.75466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0049157
• LogD (pH = 7.4): 3.004961
• Log P: 3.0049615
• 摩尔折射率: 111.9332 cm^3
• 极化性: 38.15873 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.43
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4