1-cyclopropyl-4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 848050
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CN(C(=O)C1)C1CC1)CC
• Canonical SMILES: CCc1cc(NCC2CN(C(=O)C2)C2CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H25N5O/c1-4-14-8-16(23-18(20-14)11(2)12(3)21-23)19-9-13-7-17(24)22(10-13)15-5-6-15/h8,13,15,19H,4-7,9-10H2,1-3H3
• InChIKey: NNFBBZJGNBQPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[(5-ethyl-2,3-dimethylpyrazolo[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): 1.2894756
• LogD (pH = 7.4): 1.2897946
• Log P: 1.2897986
• 摩尔折射率: 104.4778 cm^3
• 极化性: 35.141422 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: 2.13
• LOG S: -3.41
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5