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

• ChemBase编号: 536003
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1nc(nc(c1)O)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-19-12(9-15(24)20-11)4-6-17-16-18-7-5-14(21-16)22-8-2-3-13(23)10-22/h5,7,9,13,23H,2-4,6,8,10H2,1H3,(H,17,18,21)(H,19,20,24)
• InChIKey: DCGNWNDXLRUUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.697461
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.5680467
• LogD (pH = 7.4): 1.5942115
• Log P: 1.7600412
• 摩尔折射率: 93.4806 cm^3
• 极化性: 33.74118 Å^3
• 极化表面积: 107.29 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: 3
• Log P: 1.91
• LOG S: -3.24
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5