1-(3-methoxyphenyl)-4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

• ChemBase编号: 362678
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CC(=O)N(c2cc(OC)ccc2)C1)C
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-8-18(25-20(21-12)13(2)14(3)23-25)22-15-9-19(26)24(11-15)16-6-5-7-17(10-16)27-4/h5-8,10,15,22H,9,11H2,1-4H3
• InChIKey: HWZLHPIEDWIFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.746904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7348121
• LogD (pH = 7.4): 1.7351342
• Log P: 1.7351383
• 摩尔折射率: 113.7865 cm^3
• 极化性: 38.762947 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4