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

• ChemBase编号: 719394
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(cc(nc1ccn2)CC)NC1CC(=O)N(C1)c1ccc(cc1)OC
• Canonical SMILES: CCc1cc(NC2CC(=O)N(C2)c2ccc(cc2)OC)n2c(n1)ccn2
• InChI: InChI=1S/C19H21N5O2/c1-3-13-10-18(24-17(21-13)8-9-20-24)22-14-11-19(25)23(12-14)15-4-6-16(26-2)7-5-15/h4-10,14,22H,3,11-12H2,1-2H3
• InChIKey: ATROVLQZRIAJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.757174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.790835
• LogD (pH = 7.4): 1.790882
• Log P: 1.7908826
• 摩尔折射率: 108.7807 cm^3
• 极化性: 37.081913 Å^3
• 极化表面积: 71.76 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: 2.15
• LOG S: -3.6
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5