6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-9H-purine

• ChemBase编号: 440901
• 分子式: C16H18N8
• 平均质量: 322.36772
• 单一同位素质量: 322.16544262
• SMILES: c12c(N3CCN(c4cc(C5CC5)ncn4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1nc(cc(n1)C1CC1)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N8/c1-2-11(1)12-7-13(18-8-17-12)23-3-5-24(6-4-23)16-14-15(20-9-19-14)21-10-22-16/h7-11H,1-6H2,(H,19,20,21,22)
• InChIKey: IGKNZZRTWIRZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-9H-purine
• 别名: 6-[4-(6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.845704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3058454
• LogD (pH = 7.4): 1.7093995
• Log P: 1.7263105
• 摩尔折射率: 91.8446 cm^3
• 极化性: 33.64845 Å^3
• 极化表面积: 86.72 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.73
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 3