1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 793975
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2n(ccn2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2nccn2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N7/c1-5-16-12-18(26-19(21-16)14(2)15(3)22-26)25-10-8-24(9-11-25)13-17-20-6-7-23(17)4/h6-7,12H,5,8-11,13H2,1-4H3
• InChIKey: UISRGRFCBWZVKW-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}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2121642
• LogD (pH = 7.4): 2.0401864
• Log P: 2.0769703
• 摩尔折射率: 114.1478 cm^3
• 极化性: 38.821686 Å^3
• 极化表面积: 54.49 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: 0
• Log P: 2.32
• LOG S: -2.75
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 4