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

• ChemBase编号: 523468
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(ncc1CN1CCN(C(=O)c3[nH]ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H22N6O/c1-13-10-14(2)24-17(21-13)15(11-20-24)12-22-6-8-23(9-7-22)18(25)16-4-3-5-19-16/h3-5,10-11,19H,6-9,12H2,1-2H3
• InChIKey: HTLWATHBPIYWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 5,7-dimethyl-3-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25696453
• LogD (pH = 7.4): 0.83753246
• Log P: 0.8533745
• 摩尔折射率: 107.6856 cm^3
• 极化性: 36.06268 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.17
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3