1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 709186
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)CC2CCN(CC2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H30N6/c1-3-17-14-19(25-18(21-17)4-7-20-25)24-12-10-23(11-13-24)15-16-5-8-22(2)9-6-16/h4,7,14,16H,3,5-6,8-13,15H2,1-2H3
• InChIKey: FTLXGRIPMYMXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 5-ethyl-7-{4-[(1-methylpiperidin-4-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): -3.8938527
• LogD (pH = 7.4): -0.6877884
• Log P: 2.0167398
• 摩尔折射率: 112.9931 cm^3
• 极化性: 38.979942 Å^3
• 极化表面积: 39.91 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: 2.26
• LOG S: -2.62
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 4