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

• ChemBase编号: 362752
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1NCC1N(C(=O)CC1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1CCC(N1C)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-10-18-21-16(14-6-4-3-5-7-14)11-17(24(18)22-13)20-12-15-8-9-19(25)23(15)2/h3-7,10-11,15,20H,8-9,12H2,1-2H3
• InChIKey: LECJGAIQSCIYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9114718
• LogD (pH = 7.4): 1.9117924
• Log P: 1.9117965
• 摩尔折射率: 107.4322 cm^3
• 极化性: 37.766556 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: 2.05
• LOG S: -3.4
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4