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

• ChemBase编号: 483946
• 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(CC1)CCn1cncc1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)CCn2ccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N7/c1-4-17-13-18(26-19(21-17)15(2)16(3)22-26)25-11-9-23(10-12-25)7-8-24-6-5-20-14-24/h5-6,13-14H,4,7-12H2,1-3H3
• InChIKey: HDZUHOIDFYXWPF-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-[2-(1H-imidazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(imidazol-1-yl)ethyl]piperazine
• 别名: 5-ethyl-7-{4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}-2,3-dimethylpyrazolo[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): -0.17781535
• LogD (pH = 7.4): 1.5762821
• Log P: 2.0810516
• 摩尔折射率: 114.2972 cm^3
• 极化性: 38.823933 Å^3
• 极化表面积: 54.49 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.81
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5