6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 547985
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc(cc(n1)O)N
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H21N7O2/c16-11-8-14(24)20-12(19-11)3-5-17-15-18-6-4-13(21-15)22-7-1-2-10(23)9-22/h4,6,8,10,23H,1-3,5,7,9H2,(H,17,18,21)(H3,16,19,20,24)
• InChIKey: FLMLSLOXAJGLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 6-amino-2-(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.355251
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.21296301
• LogD (pH = 7.4): 1.2393357
• Log P: 1.4049755
• 摩尔折射率: 93.903 cm^3
• 极化性: 33.13949 Å^3
• 极化表面积: 133.31 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: 6
• 质子供体: 4
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 133.31 Å^2
• 可自由旋转的化学键: 5