1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 776919
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c2sccc2ncn1)N1CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C18H24N6S/c1-13(2)9-14-10-15(22-21-14)11-23-4-6-24(7-5-23)18-17-16(3-8-25-17)19-12-20-18/h3,8,10,12-13H,4-7,9,11H2,1-2H3,(H,21,22)
• InChIKey: UXPXXZUNSNCMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.354634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7743077
• LogD (pH = 7.4): 3.4065182
• Log P: 3.4250321
• 摩尔折射率: 103.0837 cm^3
• 极化性: 39.542366 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.08
• LOG S: -3.42
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5