2-amino-6-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 542281
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(N2CCN(Cc3ccc(n4ncnc4)cc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H20N8O/c18-17-21-15(9-16(26)22-17)24-7-5-23(6-8-24)10-13-1-3-14(4-2-13)25-12-19-11-20-25/h1-4,9,11-12H,5-8,10H2,(H3,18,21,22,26)
• InChIKey: IQMCREKTXJGAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552627
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.132448
• LogD (pH = 7.4): 1.5070555
• Log P: 1.8638806
• 摩尔折射率: 102.6037 cm^3
• 极化性: 37.21848 Å^3
• 极化表面积: 109.22 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.27
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4