1-cyclopropyl-4-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 555924
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C1)C1CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-14-9-20-23-18(16-5-3-2-4-6-16)11-19(26(20)24-14)22-12-15-10-21(27)25(13-15)17-7-8-17/h2-6,9,11,15,17,22H,7-8,10,12-13H2,1H3
• InChIKey: XBGMWURMDLBJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9772214
• LogD (pH = 7.4): 1.9775429
• Log P: 1.9775469
• 摩尔折射率: 114.9824 cm^3
• 极化性: 40.721603 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5