2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 702010
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(N2CCN(Cc3n(ccn3)CCC)CC2)cc(nc1N)O
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C15H23N7O/c1-2-4-21-5-3-17-13(21)11-20-6-8-22(9-7-20)12-10-14(23)19-15(16)18-12/h3,5,10H,2,4,6-9,11H2,1H3,(H3,16,18,19,23)
• InChIKey: IFUCNUDGMMFCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552534
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.78485537
• LogD (pH = 7.4): 1.4951549
• Log P: 1.5222846
• 摩尔折射率: 91.519 cm^3
• 极化性: 33.299835 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.46
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5