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

• ChemBase编号: 541846
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc2n(c1)cccn2)CC
• Canonical SMILES: CCc1cc(NCc2nc3n(c2)cccn3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H19N7/c1-4-13-8-15(24-16(20-13)11(2)12(3)22-24)19-9-14-10-23-7-5-6-18-17(23)21-14/h5-8,10,19H,4,9H2,1-3H3
• InChIKey: LDZUXERWKKSDKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3302346
• LogD (pH = 7.4): 1.3317145
• Log P: 1.3317335
• 摩尔折射率: 104.8938 cm^3
• 极化性: 34.165432 Å^3
• 极化表面积: 72.41 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.51
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4