1-methyl-3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-one

• ChemBase编号: 745547
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n12c(nc(cc1NC1C(=O)N(CC1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1N(C)CCC1Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-12-10-16-20-15(13-6-4-3-5-7-13)11-17(23(16)21-12)19-14-8-9-22(2)18(14)24/h3-7,10-11,14,19H,8-9H2,1-2H3
• InChIKey: OLVQWQQERXMOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5979491
• LogD (pH = 7.4): 1.5982674
• Log P: 1.5982715
• 摩尔折射率: 102.9183 cm^3
• 极化性: 35.922615 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.12
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3