2-methyl-6-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 822728
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12c(N3CCC(CC3)NCCc3nc(nc(c3)O)C)ncnc1[nH]cn2
• Canonical SMILES: Oc1cc(CCNC2CCN(CC2)c2ncnc3c2nc[nH]3)nc(n1)C
• InChI: InChI=1S/C17H22N8O/c1-11-23-13(8-14(26)24-11)2-5-18-12-3-6-25(7-4-12)17-15-16(20-9-19-15)21-10-22-17/h8-10,12,18H,2-7H2,1H3,(H,23,24,26)(H,19,20,21,22)
• InChIKey: BFJPNAOVDYYTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol
• 别名: 2-methyl-6-(2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.0777235
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3561978
• LogD (pH = 7.4): -1.2303982
• Log P: 0.5289711
• 摩尔折射率: 98.8568 cm^3
• 极化性: 37.144352 Å^3
• 极化表面积: 115.74 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: 7
• 质子供体: 3
• Log P: -0.33
• LOG S: -1.8
• 极化表面积: 115.74 Å^2
• 可自由旋转的化学键: 5