1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 733479
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(CC1)N(C)C)CC
• Canonical SMILES: CCc1cc(N2CCC(C2)N(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5/c1-6-13-9-15(20-8-7-14(10-20)19(4)5)21-16(17-13)11(2)12(3)18-21/h9,14H,6-8,10H2,1-5H3
• InChIKey: GRNTVJXOEZMMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0059007
• LogD (pH = 7.4): 0.46759298
• Log P: 2.2938514
• 摩尔折射率: 96.8923 cm^3
• 极化性: 32.49413 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 1.96
• LOG S: -1.96
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3